3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one

C20H27N5O2 — CID 146361963

IUPAC3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
SMILESC=CC(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]cc(C(=O)CC(C)C)c23)C1
InChIInChI=1S/C20H27N5O2/c1-5-17(27)25-7-6-13(4)15(10-25)24-20-18-14(16(26)8-12(2)3)9-21-19(18)22-11-23-20/h5,9,11-13,15H,1,6-8,10H2,2-4H3,(H2,21,22,23,24)/t13-,15+/m1/s1
InChIKeySAEMXGHHYVEIOJ-HIFRSBDPSA-N
MW369.47 g/mol
LogP3.02
Rot. Bonds6

About 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one

3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one (PubChem CID 146361963) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
PubChem CID146361963
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one
SMILESC=CC(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]cc(C(=O)CC(C)C)c23)C1
InChIInChI=1S/C20H27N5O2/c1-5-17(27)25-7-6-13(4)15(10-25)24-20-18-14(16(26)8-12(2)3)9-21-19(18)22-11-23-20/h5,9,11-13,15H,1,6-8,10H2,2-4H3,(H2,21,22,23,24)/t13-,15+/m1/s1
InChIKeySAEMXGHHYVEIOJ-HIFRSBDPSA-N
XLogP3.02
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 5495793
Piperazine, 4-benzoyl-1-(1,2-dioxo-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-2-methyl-, (2S)-
CID 5495798
(S)-N-(3-(isopropylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
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4-[(1-acetylpiperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278030
1-[4-[[[5-(3-propan-2-yloxyazetidine-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
CID 168281344
(R)-N-(1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)benzamide
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CID 162670248
N-(2-phenylethyl)-4-[(1-prop-2-enoylpiperidin-4-yl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
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N-phenyl-4-[(1-prop-2-enoylpiperidin-4-yl)methylamino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
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CID 168286064
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one (CID 146361963) is 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one is C=CC(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]cc(C(=O)CC(C)C)c23)C1.
What is the InChIKey of 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?
The InChIKey is SAEMXGHHYVEIOJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-5-17(27)25-7-6-13(4)15(10-25)24-20-18-14(16(26)8-12(2)3)9-21-19(18)22-11-23-20/h5,9,11-13,15H,1,6-8,10H2,2-4H3,(H2,21,22,23,24)/t13-,15+/m1/s1.
What are the key properties of 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one?
3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one has a molecular weight of 369.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[[(3R,4R)-4-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]butan-1-one is sourced from PubChem (CID 146361963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).