(Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one

C33H42N6O4 — CID 144519609

IUPAC(Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C\C(=C/C)C(=O)N1CCC(N(C)c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)CC1
InChIInChI=1S/C33H42N6O4/c1-6-8-23(7-2)32(41)38-15-13-26(14-16-38)37(4)33-35-30-27(31(36-33)39-17-18-43-21-22(39)3)10-11-28(34-30)24-9-12-29(42-5)25(19-24)20-40/h6-12,19,22,26,40H,13-18,20-21H2,1-5H3/b8-6-,23-7+/t22-/m0/s1
InChIKeyDJJOZPUADPWULW-NUJCFTMYSA-N
MW586.74 g/mol
LogP4.37
Rot. Bonds8

About (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one

(Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one (PubChem CID 144519609) has the molecular formula C33H42N6O4 and a molecular weight of 586.74 g/mol. Its IUPAC name is (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one.

Molecular Properties

Compound Name(Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one
PubChem CID144519609
Molecular FormulaC33H42N6O4
Molecular Weight586.74 g/mol
Exact Mass586.33
IUPAC Name(Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C\C(=C/C)C(=O)N1CCC(N(C)c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)CC1
InChIInChI=1S/C33H42N6O4/c1-6-8-23(7-2)32(41)38-15-13-26(14-16-38)37(4)33-35-30-27(31(36-33)39-17-18-43-21-22(39)3)10-11-28(34-30)24-9-12-29(42-5)25(19-24)20-40/h6-12,19,22,26,40H,13-18,20-21H2,1-5H3/b8-6-,23-7+/t22-/m0/s1
InChIKeyDJJOZPUADPWULW-NUJCFTMYSA-N
XLogP4.37
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one with MolForge

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Related Compounds

[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
CID 71250924
3-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]-1-methylazepan-2-one
CID 163836209
[5-[2,4-bis(3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol;but-2-enedioic acid
CID 75044641
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[(2R)-2-methylpiperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25000369
[2-methoxy-5-[2-(methylamino)-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 24999109
[5-[2-[1-(dimethylamino)propan-2-ylamino]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol
CID 25000375
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-(oxan-4-yloxy)pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 71493789
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 24999738
[2-methoxy-5-[4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 25002020
[2-methoxy-5-[2-[(3R)-3-methylmorpholin-4-yl]-4-morpholin-4-ylpyrido[2,3-d]pyrimidin-7-yl]phenyl]methanol
CID 146626004
ethyl 1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 25001384
1-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]piperidin-3-ol
CID 25000729

Frequently Asked Questions

What is the IUPAC name of (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one?
The IUPAC name of (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one (CID 144519609) is (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one.
What is the SMILES notation for (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one?
The canonical SMILES for (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one is C/C=C\C(=C/C)C(=O)N1CCC(N(C)c2nc(N3CCOC[C@@H]3C)c3ccc(-c4ccc(OC)c(CO)c4)nc3n2)CC1.
What is the InChIKey of (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one?
The InChIKey is DJJOZPUADPWULW-NUJCFTMYSA-N. The full InChI is InChI=1S/C33H42N6O4/c1-6-8-23(7-2)32(41)38-15-13-26(14-16-38)37(4)33-35-30-27(31(36-33)39-17-18-43-21-22(39)3)10-11-28(34-30)24-9-12-29(42-5)25(19-24)20-40/h6-12,19,22,26,40H,13-18,20-21H2,1-5H3/b8-6-,23-7+/t22-/m0/s1.
What are the key properties of (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one?
(Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one has a molecular weight of 586.74 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-2-ethylidene-1-[4-[[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]-methylamino]piperidin-1-yl]pent-3-en-1-one is sourced from PubChem (CID 144519609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).