N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C36H43N7O4 — CID 155136855

IUPACN-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC#Cc1cccc([C@H]2CCON2c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)cc3OC)ncn2)c1
InChIInChI=1S/C36H43N7O4/c1-6-26-9-8-10-27(17-26)31-13-16-46-43(31)35-20-34(37-23-38-35)39-30-18-29(40-36(44)7-2)32(19-33(30)45-5)41-14-11-28(12-15-41)42-21-24(3)47-25(4)22-42/h1,7-10,17-20,23-25,28,31H,2,11-16,21-22H2,3-5H3,(H,40,44)(H,37,38,39)/t24-,25+,31-/m1/s1
InChIKeyWOVHSQPUUFMNCD-UALAUUDGSA-N
MW637.79 g/mol
LogP5.30
Rot. Bonds9

About N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155136855) has the molecular formula C36H43N7O4 and a molecular weight of 637.79 g/mol. Its IUPAC name is N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID155136855
Molecular FormulaC36H43N7O4
Molecular Weight637.79 g/mol
Exact Mass637.34
IUPAC NameN-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC#Cc1cccc([C@H]2CCON2c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)cc3OC)ncn2)c1
InChIInChI=1S/C36H43N7O4/c1-6-26-9-8-10-27(17-26)31-13-16-46-43(31)35-20-34(37-23-38-35)39-30-18-29(40-36(44)7-2)32(19-33(30)45-5)41-14-11-28(12-15-41)42-21-24(3)47-25(4)22-42/h1,7-10,17-20,23-25,28,31H,2,11-16,21-22H2,3-5H3,(H,40,44)(H,37,38,39)/t24-,25+,31-/m1/s1
InChIKeyWOVHSQPUUFMNCD-UALAUUDGSA-N
XLogP5.30
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155136855) is N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C#Cc1cccc([C@H]2CCON2c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N5C[C@@H](C)O[C@@H](C)C5)CC4)cc3OC)ncn2)c1.
What is the InChIKey of N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is WOVHSQPUUFMNCD-UALAUUDGSA-N. The full InChI is InChI=1S/C36H43N7O4/c1-6-26-9-8-10-27(17-26)31-13-16-46-43(31)35-20-34(37-23-38-35)39-30-18-29(40-36(44)7-2)32(19-33(30)45-5)41-14-11-28(12-15-41)42-21-24(3)47-25(4)22-42/h1,7-10,17-20,23-25,28,31H,2,11-16,21-22H2,3-5H3,(H,40,44)(H,37,38,39)/t24-,25+,31-/m1/s1.
What are the key properties of N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 637.79 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(3-ethynylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155136855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).