(4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one

C24H25N5OS — CID 153180581

IUPAC(4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
SMILESC[C@@H](CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)NCC1CC1
InChIInChI=1S/C24H25N5OS/c1-16(26-14-17-5-6-17)4-7-22(30)18-8-10-25-21(13-18)19-15-27-29-11-9-20(28-24(19)29)23-3-2-12-31-23/h2-3,8-13,15-17,26H,4-7,14H2,1H3/t16-/m0/s1
InChIKeyWGBWWVRPNNUYMJ-INIZCTEOSA-N
MW431.57 g/mol
LogP4.87
Rot. Bonds9

About (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one

(4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (PubChem CID 153180581) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one.

Molecular Properties

Compound Name(4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
PubChem CID153180581
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name(4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
SMILESC[C@@H](CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)NCC1CC1
InChIInChI=1S/C24H25N5OS/c1-16(26-14-17-5-6-17)4-7-22(30)18-8-10-25-21(13-18)19-15-27-29-11-9-20(28-24(19)29)23-3-2-12-31-23/h2-3,8-13,15-17,26H,4-7,14H2,1H3/t16-/m0/s1
InChIKeyWGBWWVRPNNUYMJ-INIZCTEOSA-N
XLogP4.87
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
The IUPAC name of (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (CID 153180581) is (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one.
What is the SMILES notation for (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
The canonical SMILES for (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one is C[C@@H](CCC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)NCC1CC1.
What is the InChIKey of (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
The InChIKey is WGBWWVRPNNUYMJ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-16(26-14-17-5-6-17)4-7-22(30)18-8-10-25-21(13-18)19-15-27-29-11-9-20(28-24(19)29)23-3-2-12-31-23/h2-3,8-13,15-17,26H,4-7,14H2,1H3/t16-/m0/s1.
What are the key properties of (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?
(4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one has a molecular weight of 431.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(cyclopropylmethylamino)-1-[2-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one is sourced from PubChem (CID 153180581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).