(3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide

C23H32N8O2 — CID 69369812

IUPAC(3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide
SMILESCCOCCn1nc(C(C)C)c2nc(N3CC[C@@H](C(N)=O)C3)nc(Nc3ccc(C)cn3)c21
InChIInChI=1S/C23H32N8O2/c1-5-33-11-10-31-20-19(18(29-31)14(2)3)27-23(30-9-8-16(13-30)21(24)32)28-22(20)26-17-7-6-15(4)12-25-17/h6-7,12,14,16H,5,8-11,13H2,1-4H3,(H2,24,32)(H,25,26,27,28)/t16-/m1/s1
InChIKeyPQHBTBHYKHWHAK-MRXNPFEDSA-N
MW452.56 g/mol
LogP2.74
Rot. Bonds9

About (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide

(3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide (PubChem CID 69369812) has the molecular formula C23H32N8O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide
PubChem CID69369812
Molecular FormulaC23H32N8O2
Molecular Weight452.56 g/mol
Exact Mass452.26
IUPAC Name(3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide
SMILESCCOCCn1nc(C(C)C)c2nc(N3CC[C@@H](C(N)=O)C3)nc(Nc3ccc(C)cn3)c21
InChIInChI=1S/C23H32N8O2/c1-5-33-11-10-31-20-19(18(29-31)14(2)3)27-23(30-9-8-16(13-30)21(24)32)28-22(20)26-17-7-6-15(4)12-25-17/h6-7,12,14,16H,5,8-11,13H2,1-4H3,(H2,24,32)(H,25,26,27,28)/t16-/m1/s1
InChIKeyPQHBTBHYKHWHAK-MRXNPFEDSA-N
XLogP2.74
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

(3S)-1-[1-(2-ethoxyethyl)-3-propan-2-yl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
CID 69369944
5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-1-(2-ethoxyethyl)-3-propan-2-yl-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69368744
(3S)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyridin-2-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
CID 69368863
(3R)-1-[1-(2-ethoxyethyl)-3-methyl-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
CID 69368504
1-(2-ethoxyethyl)-N-(5-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
CID 69369444
5-[(3S)-3-ethylpiperazin-1-yl]-3-methyl-N-(5-methyl-2-pyridinyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 91396466
5-[(3R)-3-ethylpiperazin-1-yl]-3-propan-2-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
CID 69371174
(3S)-1-[1-(2-ethoxyethyl)-7-(pyrimidin-4-ylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperidine-3-carboxylic acid
CID 69369682
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(4-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 58935458
5-[4-(aminomethyl)piperidin-1-yl]-1-(2-ethoxyethyl)-3-ethyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 69368689
(3S)-N-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide
CID 69369778
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 58935521

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide (CID 69369812) is (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide is CCOCCn1nc(C(C)C)c2nc(N3CC[C@@H](C(N)=O)C3)nc(Nc3ccc(C)cn3)c21.
What is the InChIKey of (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is PQHBTBHYKHWHAK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32N8O2/c1-5-33-11-10-31-20-19(18(29-31)14(2)3)27-23(30-9-8-16(13-30)21(24)32)28-22(20)26-17-7-6-15(4)12-25-17/h6-7,12,14,16H,5,8-11,13H2,1-4H3,(H2,24,32)(H,25,26,27,28)/t16-/m1/s1.
What are the key properties of (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide?
(3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-(2-ethoxyethyl)-7-[(5-methyl-2-pyridinyl)amino]-3-propan-2-ylpyrazolo[4,5-d]pyrimidin-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 69369812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).