N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

C35H43N9O3 — CID 155695977

IUPACN-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C#N)c3)ncn2)c(OC)cc1N1CCC(N2CC[C@@H](N(C)C)C2)CC1
InChIInChI=1S/C35H43N9O3/c1-5-35(45)40-28-18-29(32(46-4)19-31(28)42-13-9-26(10-14-42)43-15-11-27(22-43)41(2)3)39-33-20-34(38-23-37-33)44-30(12-16-47-44)25-8-6-7-24(17-25)21-36/h5-8,17-20,23,26-27,30H,1,9-16,22H2,2-4H3,(H,40,45)(H,37,38,39)/t27-,30-/m1/s1
InChIKeyJIFLJGRNYVDGCO-POURPWNDSA-N
MW637.79 g/mol
LogP4.71
Rot. Bonds10

About N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155695977) has the molecular formula C35H43N9O3 and a molecular weight of 637.79 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID155695977
Molecular FormulaC35H43N9O3
Molecular Weight637.79 g/mol
Exact Mass637.35
IUPAC NameN-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C#N)c3)ncn2)c(OC)cc1N1CCC(N2CC[C@@H](N(C)C)C2)CC1
InChIInChI=1S/C35H43N9O3/c1-5-35(45)40-28-18-29(32(46-4)19-31(28)42-13-9-26(10-14-42)43-15-11-27(22-43)41(2)3)39-33-20-34(38-23-37-33)44-30(12-16-47-44)25-8-6-7-24(17-25)21-36/h5-8,17-20,23,26-27,30H,1,9-16,22H2,2-4H3,(H,40,45)(H,37,38,39)/t27-,30-/m1/s1
InChIKeyJIFLJGRNYVDGCO-POURPWNDSA-N
XLogP4.71
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155695977) is N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cccc(C#N)c3)ncn2)c(OC)cc1N1CCC(N2CC[C@@H](N(C)C)C2)CC1.
What is the InChIKey of N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is JIFLJGRNYVDGCO-POURPWNDSA-N. The full InChI is InChI=1S/C35H43N9O3/c1-5-35(45)40-28-18-29(32(46-4)19-31(28)42-13-9-26(10-14-42)43-15-11-27(22-43)41(2)3)39-33-20-34(38-23-37-33)44-30(12-16-47-44)25-8-6-7-24(17-25)21-36/h5-8,17-20,23,26-27,30H,1,9-16,22H2,2-4H3,(H,40,45)(H,37,38,39)/t27-,30-/m1/s1.
What are the key properties of N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 637.79 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[(3R)-3-(3-cyanophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155695977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).