(2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide

C54H62N14O4S2 — CID 160723695

IUPAC(2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1.CNC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C29H35N7O2S.C25H27N7O2S/c1-5-34(6-2)19(3)9-10-25(37)20-16-23(32-27(17-20)35-13-12-24(35)29(38)30-4)21-18-31-36-14-11-22(33-28(21)36)26-8-7-15-39-26;1-15(26)5-6-21(33)16-12-19(29-23(13-16)31-9-8-20(31)25(34)27-2)17-14-28-32-10-7-18(30-24(17)32)22-4-3-11-35-22/h7-8,11,14-19,24H,5-6,9-10,12-13H2,1-4H3,(H,30,38);3-4,7,10-15,20H,5-6,8-9,26H2,1-2H3,(H,27,34)/t19-,24-;15-,20-/m00/s1
InChIKeyRTKUFVVTCGYPGT-ZLRPMJLMSA-N
MW1035.32 g/mol
LogP7.69
Rot. Bonds19

About (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide

(2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide (PubChem CID 160723695) has the molecular formula C54H62N14O4S2 and a molecular weight of 1035.32 g/mol. Its IUPAC name is (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide
PubChem CID160723695
Molecular FormulaC54H62N14O4S2
Molecular Weight1035.32 g/mol
Exact Mass1034.45
IUPAC Name(2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1.CNC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N)cc(-c2cnn3ccc(-c4cccs4)nc23)n1
InChIInChI=1S/C29H35N7O2S.C25H27N7O2S/c1-5-34(6-2)19(3)9-10-25(37)20-16-23(32-27(17-20)35-13-12-24(35)29(38)30-4)21-18-31-36-14-11-22(33-28(21)36)26-8-7-15-39-26;1-15(26)5-6-21(33)16-12-19(29-23(13-16)31-9-8-20(31)25(34)27-2)17-14-28-32-10-7-18(30-24(17)32)22-4-3-11-35-22/h7-8,11,14-19,24H,5-6,9-10,12-13H2,1-4H3,(H,30,38);3-4,7,10-15,20H,5-6,8-9,26H2,1-2H3,(H,27,34)/t19-,24-;15-,20-/m00/s1
InChIKeyRTKUFVVTCGYPGT-ZLRPMJLMSA-N
XLogP7.69
TPSA214.24 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.32
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-propylazetidine-2-carboxamide
CID 157135648
(2S)-N-(cyclopropylmethyl)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]azetidine-2-carboxamide
CID 147630495
N-(2-aminobutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134558411
N-(2-methylbutyl)-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134540132
(4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one
CID 159010568
2-[(2S)-2-(cyclopropylcarbamoyl)azetidin-1-yl]-N-[2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539957
N-[2-(diethylamino)propyl]-2-[2-[hydroxy(methyl)carbamoyl]azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539685
N-[2-(diethylamino)propyl]-2-[(2S)-2-(2-methoxyethylcarbamoyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539973
N-[2-(diethylamino)propyl]-2-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539714
N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(3-methoxyazetidine-1-carbonyl)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539711
N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide
CID 157404362
N-[2-(diethylamino)propyl]-2-[3-(methylcarbamoyl)pyrrolidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
CID 134539464

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide (CID 160723695) is (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide is CCN(CC)[C@@H](C)CCC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)NC)c1.CNC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N)cc(-c2cnn3ccc(-c4cccs4)nc23)n1.
What is the InChIKey of (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide?
The InChIKey is RTKUFVVTCGYPGT-ZLRPMJLMSA-N. The full InChI is InChI=1S/C29H35N7O2S.C25H27N7O2S/c1-5-34(6-2)19(3)9-10-25(37)20-16-23(32-27(17-20)35-13-12-24(35)29(38)30-4)21-18-31-36-14-11-22(33-28(21)36)26-8-7-15-39-26;1-15(26)5-6-21(33)16-12-19(29-23(13-16)31-9-8-20(31)25(34)27-2)17-14-28-32-10-7-18(30-24(17)32)22-4-3-11-35-22/h7-8,11,14-19,24H,5-6,9-10,12-13H2,1-4H3,(H,30,38);3-4,7,10-15,20H,5-6,8-9,26H2,1-2H3,(H,27,34)/t19-,24-;15-,20-/m00/s1.
What are the key properties of (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide?
(2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide has a molecular weight of 1035.32 g/mol, XLogP of 7.69, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4S)-4-aminopentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide;(2S)-1-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-N-methylazetidine-2-carboxamide is sourced from PubChem (CID 160723695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).