1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

C19H25N9O — CID 135128874

IUPAC1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
InChIInChI=1S/C19H25N9O/c1-5-15(29)27-7-6-13(10-27)23-19-24-17(22-14-8-21-26(4)9-14)16-18(25-19)28(11-20-16)12(2)3/h5,8-9,11-13H,1,6-7,10H2,2-4H3,(H2,22,23,24,25)/t13-/m1/s1
InChIKeySJHPNQOMRBXBFI-CYBMUJFWSA-N
MW395.47 g/mol
LogP2.08
Rot. Bonds6

About 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 135128874) has the molecular formula C19H25N9O and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID135128874
Molecular FormulaC19H25N9O
Molecular Weight395.47 g/mol
Exact Mass395.22
IUPAC Name1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1
InChIInChI=1S/C19H25N9O/c1-5-15(29)27-7-6-13(10-27)23-19-24-17(22-14-8-21-26(4)9-14)16-18(25-19)28(11-20-16)12(2)3/h5,8-9,11-13H,1,6-7,10H2,2-4H3,(H2,22,23,24,25)/t13-/m1/s1
InChIKeySJHPNQOMRBXBFI-CYBMUJFWSA-N
XLogP2.08
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 91668194
cyclopropyl-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168602
1-[(3S)-3-[[9-ethyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168822
N-[(3R,4R)-4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]pyrrolidin-3-yl]prop-2-enamide
CID 118073560
N-[(3R,4R)-1-[6-[(1-ethyl-3-methoxypyrazol-4-yl)amino]-9-methylpurin-2-yl]-4-fluoropyrrolidin-3-yl]prop-2-enamide
CID 118073630
N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 89720115
4-[[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-(2-methylpropyl)pyrrolidin-2-one
CID 90158408
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168772
1-[(3S)-3-[[9-cyclopropyl-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168821
1-[(3S)-3-[[9-(cyclopropylmethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168840
1-[(3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-propylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168847
1-[(3S)-3-[[9-(2,2-difluoroethyl)-8-(1-ethyl-5-methylpyrazol-4-yl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168853

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one (CID 135128874) is 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C1.
What is the InChIKey of 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SJHPNQOMRBXBFI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25N9O/c1-5-15(29)27-7-6-13(10-27)23-19-24-17(22-14-8-21-26(4)9-14)16-18(25-19)28(11-20-16)12(2)3/h5,8-9,11-13H,1,6-7,10H2,2-4H3,(H2,22,23,24,25)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 395.47 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135128874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).