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

C34H42F2N8O3 — CID 155137114

IUPACN-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2CC[C@H](N(C)C)C2)CC1
InChIInChI=1S/C34H42F2N8O3/c1-5-34(45)40-27-17-28(31(46-4)18-30(27)42-12-8-23(9-13-42)43-14-10-24(20-43)41(2)3)39-32-19-33(38-21-37-32)44-29(11-15-47-44)25-16-22(35)6-7-26(25)36/h5-7,16-19,21,23-24,29H,1,8-15,20H2,2-4H3,(H,40,45)(H,37,38,39)/t24-,29+/m0/s1
InChIKeyCXVNKWOGDBZUGF-PWUYWRBVSA-N
MW648.76 g/mol
LogP5.12
Rot. Bonds10

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

N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155137114) has the molecular formula C34H42F2N8O3 and a molecular weight of 648.76 g/mol. Its IUPAC name is N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
PubChem CID155137114
Molecular FormulaC34H42F2N8O3
Molecular Weight648.76 g/mol
Exact Mass648.33
IUPAC NameN-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2CC[C@H](N(C)C)C2)CC1
InChIInChI=1S/C34H42F2N8O3/c1-5-34(45)40-27-17-28(31(46-4)18-30(27)42-12-8-23(9-13-42)43-14-10-24(20-43)41(2)3)39-32-19-33(38-21-37-32)44-29(11-15-47-44)25-16-22(35)6-7-26(25)36/h5-7,16-19,21,23-24,29H,1,8-15,20H2,2-4H3,(H,40,45)(H,37,38,39)/t24-,29+/m0/s1
InChIKeyCXVNKWOGDBZUGF-PWUYWRBVSA-N
XLogP5.12
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.76
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide (CID 155137114) is N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2CC[C@H](N(C)C)C2)CC1.
What is the InChIKey of N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is CXVNKWOGDBZUGF-PWUYWRBVSA-N. The full InChI is InChI=1S/C34H42F2N8O3/c1-5-34(45)40-27-17-28(31(46-4)18-30(27)42-12-8-23(9-13-42)43-14-10-24(20-43)41(2)3)39-32-19-33(38-21-37-32)44-29(11-15-47-44)25-16-22(35)6-7-26(25)36/h5-7,16-19,21,23-24,29H,1,8-15,20H2,2-4H3,(H,40,45)(H,37,38,39)/t24-,29+/m0/s1.
What are the key properties of N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide?
N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 648.76 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155137114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).