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

C37H46F2N8O3 — CID 155695953

IUPACN-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2C[C@@H](C)N(C3CC3)C[C@@H]2C)CC1
InChIInChI=1S/C37H46F2N8O3/c1-5-37(48)43-30-17-31(42-35-19-36(41-22-40-35)47-32(12-15-50-47)28-16-25(38)6-9-29(28)39)34(49-4)18-33(30)44-13-10-27(11-14-44)46-21-23(2)45(20-24(46)3)26-7-8-26/h5-6,9,16-19,22-24,26-27,32H,1,7-8,10-15,20-21H2,2-4H3,(H,43,48)(H,40,41,42)/t23-,24+,32-/m1/s1
InChIKeyUVJITVNIQVCNAH-MKVNITDJSA-N
MW688.82 g/mol
LogP6.04
Rot. Bonds10

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

N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155695953) has the molecular formula C37H46F2N8O3 and a molecular weight of 688.82 g/mol. Its IUPAC name is N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID155695953
Molecular FormulaC37H46F2N8O3
Molecular Weight688.82 g/mol
Exact Mass688.37
IUPAC NameN-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2C[C@@H](C)N(C3CC3)C[C@@H]2C)CC1
InChIInChI=1S/C37H46F2N8O3/c1-5-37(48)43-30-17-31(42-35-19-36(41-22-40-35)47-32(12-15-50-47)28-16-25(38)6-9-29(28)39)34(49-4)18-33(30)44-13-10-27(11-14-44)46-21-23(2)45(20-24(46)3)26-7-8-26/h5-6,9,16-19,22-24,26-27,32H,1,7-8,10-15,20-21H2,2-4H3,(H,43,48)(H,40,41,42)/t23-,24+,32-/m1/s1
InChIKeyUVJITVNIQVCNAH-MKVNITDJSA-N
XLogP6.04
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]phenyl]prop-2-enamide
CID 155695865
N-[2-[4-(4-cyclobutylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155695866
N-[2-(4-cyclopropyl-3-methylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 175206323
N-[5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 155696469
N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(2,4-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 175205820
N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-4-methoxy-5-[[6-[3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 175206299
N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 175197401
N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-4-methoxy-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155696213
N-[2-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]-5-[[6-[(3R)-3-[3-(3-fluorophenyl)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 166110019
N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-(2-fluoro-3-methylphenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155137189
N-[2-(4-cyclopropylpiperazin-1-yl)-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 175193898
N-[2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[3-(3-fluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 175196697

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155695953) is N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3cc(F)ccc3F)ncn2)c(OC)cc1N1CCC(N2C[C@@H](C)N(C3CC3)C[C@@H]2C)CC1.
What is the InChIKey of N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is UVJITVNIQVCNAH-MKVNITDJSA-N. The full InChI is InChI=1S/C37H46F2N8O3/c1-5-37(48)43-30-17-31(42-35-19-36(41-22-40-35)47-32(12-15-50-47)28-16-25(38)6-9-29(28)39)34(49-4)18-33(30)44-13-10-27(11-14-44)46-21-23(2)45(20-24(46)3)26-7-8-26/h5-6,9,16-19,22-24,26-27,32H,1,7-8,10-15,20-21H2,2-4H3,(H,43,48)(H,40,41,42)/t23-,24+,32-/m1/s1.
What are the key properties of N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 688.82 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2S,5R)-4-cyclopropyl-2,5-dimethylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,5-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155695953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).