3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

C23H29N5O2 — CID 118386501

IUPAC3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESC=CC(=O)N1CCCC([C@@H](Nc2cc(-c3ccnc(NC)c3)c[nH]c2=O)C2CC2)C1
InChIInChI=1S/C23H29N5O2/c1-3-21(29)28-10-4-5-17(14-28)22(15-6-7-15)27-19-11-18(13-26-23(19)30)16-8-9-25-20(12-16)24-2/h3,8-9,11-13,15,17,22,27H,1,4-7,10,14H2,2H3,(H,24,25)(H,26,30)/t17?,22-/m0/s1
InChIKeyILEQSEMGHLYAMB-UGNFMNBCSA-N
MW407.52 g/mol
LogP3.09
Rot. Bonds7

About 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one

3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (PubChem CID 118386501) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
PubChem CID118386501
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
SMILESC=CC(=O)N1CCCC([C@@H](Nc2cc(-c3ccnc(NC)c3)c[nH]c2=O)C2CC2)C1
InChIInChI=1S/C23H29N5O2/c1-3-21(29)28-10-4-5-17(14-28)22(15-6-7-15)27-19-11-18(13-26-23(19)30)16-8-9-25-20(12-16)24-2/h3,8-9,11-13,15,17,22,27H,1,4-7,10,14H2,2H3,(H,24,25)(H,26,30)/t17?,22-/m0/s1
InChIKeyILEQSEMGHLYAMB-UGNFMNBCSA-N
XLogP3.09
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(R)-[1-[(E)-4-aminobut-2-enoyl]pyrrolidin-3-yl]-cyclopropylmethyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251558
3-[[cyclopropyl-(1-prop-2-enoylazetidin-3-yl)methyl]amino]-5-[4-(methylamino)-2-pyridinyl]-1H-pyridin-2-one
CID 118511245
5-[2-(methylamino)-4-pyridinyl]-3-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]-1H-pyridin-2-one
CID 118251466
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-(4-morpholin-4-ylbut-2-enoyl)piperidin-3-yl]amino]-1H-pyridin-2-one
CID 154195621
5-[2-(methylamino)-4-pyridinyl]-3-[[(3R)-1-[(E)-4-pyridin-2-ylbut-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 118251484
3-[[(3R)-1-[(E)-but-2-enoyl]piperidin-3-yl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251369
3-[(1-prop-2-enoylpiperidin-4-yl)amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251452
5-(4-methoxy-2-pyridinyl)-3-[1-(1-prop-2-enoylazetidin-3-yl)ethylamino]-1H-pyridin-2-one
CID 118251400
5-[4-(methylamino)-2-pyridinyl]-3-[(1-prop-2-enoylazetidin-3-yl)amino]-1H-pyridin-2-one
CID 118251053
3-[[[1-[(E)-4-aminobut-2-enoyl]piperidin-4-yl]-cyclopropylmethyl]amino]-5-pyridin-4-yl-1H-pyridin-2-one
CID 118251286
3-[[(3S)-1-[(E)-4-aminobut-2-enoyl]piperidin-3-yl]-(cyclopropylmethyl)amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one
CID 118251046
3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]amino]-5-(2-methoxy-4-pyridinyl)-1H-pyridin-2-one
CID 118250764

Frequently Asked Questions

What is the IUPAC name of 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
The IUPAC name of 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one (CID 118386501) is 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is C=CC(=O)N1CCCC([C@@H](Nc2cc(-c3ccnc(NC)c3)c[nH]c2=O)C2CC2)C1.
What is the InChIKey of 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
The InChIKey is ILEQSEMGHLYAMB-UGNFMNBCSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-3-21(29)28-10-4-5-17(14-28)22(15-6-7-15)27-19-11-18(13-26-23(19)30)16-8-9-25-20(12-16)24-2/h3,8-9,11-13,15,17,22,27H,1,4-7,10,14H2,2H3,(H,24,25)(H,26,30)/t17?,22-/m0/s1.
What are the key properties of 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one?
3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one has a molecular weight of 407.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(S)-cyclopropyl-(1-prop-2-enoylpiperidin-3-yl)methyl]amino]-5-[2-(methylamino)-4-pyridinyl]-1H-pyridin-2-one is sourced from PubChem (CID 118386501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).