N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

C37H46F2N8O3 — CID 155137080

IUPACN-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N[C@H](CCO)c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CC3CCC(C2)N3C2CC2)CC1
InChIInChI=1S/C37H46F2N8O3/c1-3-36(49)44-30-17-31(43-35-19-34(40-22-41-35)42-29(13-16-48)27-5-4-6-28(38)37(27)39)33(50-2)18-32(30)45-14-11-23(12-15-45)46-20-25-9-10-26(21-46)47(25)24-7-8-24/h3-6,17-19,22-26,29,48H,1,7-16,20-21H2,2H3,(H,44,49)(H2,40,41,42,43)/t25?,26?,29-/m1/s1
InChIKeyABQLVUQXELJUMJ-YITPRAEKSA-N
MW688.82 g/mol
LogP5.45
Rot. Bonds13

About N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155137080) has the molecular formula C37H46F2N8O3 and a molecular weight of 688.82 g/mol. Its IUPAC name is N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID155137080
Molecular FormulaC37H46F2N8O3
Molecular Weight688.82 g/mol
Exact Mass688.37
IUPAC NameN-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N[C@H](CCO)c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CC3CCC(C2)N3C2CC2)CC1
InChIInChI=1S/C37H46F2N8O3/c1-3-36(49)44-30-17-31(43-35-19-34(40-22-41-35)42-29(13-16-48)27-5-4-6-28(38)37(27)39)33(50-2)18-32(30)45-14-11-23(12-15-45)46-20-25-9-10-26(21-46)47(25)24-7-8-24/h3-6,17-19,22-26,29,48H,1,7-16,20-21H2,2H3,(H,44,49)(H2,40,41,42,43)/t25?,26?,29-/m1/s1
InChIKeyABQLVUQXELJUMJ-YITPRAEKSA-N
XLogP5.45
TPSA118.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.82
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

N-[5-[[6-[[(1R)-1-(3,5-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxy-2-[4-[(1-propan-2-ylpiperidin-4-yl)amino]piperidin-1-yl]phenyl]prop-2-enamide
CID 155136724
N-[2-[4-[(3S)-4-cyclopropyl-3-methylpiperazin-1-yl]piperidin-1-yl]-5-[[6-[[(2S)-1-(2,3-dichlorophenyl)-4-hydroxybutan-2-yl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155136564
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-(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-[(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-[5-[[6-[(3R)-3-(2,3-difluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-2-[4-[(3R)-3,4-dimethylpiperazin-1-yl]piperidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 155137146
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-(4-cyclobutylpiperazin-1-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 155696020
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
N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155696061
3-[2-[6-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]-1,2-oxazolidin-3-yl]benzoic acid
CID 174216902
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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 155137080) is N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N[C@H](CCO)c3cccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CC3CCC(C2)N3C2CC2)CC1.
What is the InChIKey of N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is ABQLVUQXELJUMJ-YITPRAEKSA-N. The full InChI is InChI=1S/C37H46F2N8O3/c1-3-36(49)44-30-17-31(43-35-19-34(40-22-41-35)42-29(13-16-48)27-5-4-6-28(38)37(27)39)33(50-2)18-32(30)45-14-11-23(12-15-45)46-20-25-9-10-26(21-46)47(25)24-7-8-24/h3-6,17-19,22-26,29,48H,1,7-16,20-21H2,2H3,(H,44,49)(H2,40,41,42,43)/t25?,26?,29-/m1/s1.
What are the key properties of N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 688.82 g/mol, XLogP of 5.45, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]-5-[[6-[[(1R)-1-(2,3-difluorophenyl)-3-hydroxypropyl]amino]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155137080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).