(1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol

C28H29ClF2N6O — CID 167326540

IUPAC(1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol
SMILESCc1c(Nc2ncc3cc(Cl)c(C4CCN(C[C@@H](O)c5cc(F)cc(F)c5)CC4)cc3n2)cnn1C1CC1
InChIInChI=1S/C28H29ClF2N6O/c1-16-26(14-33-37(16)22-2-3-22)35-28-32-13-19-10-24(29)23(12-25(19)34-28)17-4-6-36(7-5-17)15-27(38)18-8-20(30)11-21(31)9-18/h8-14,17,22,27,38H,2-7,15H2,1H3,(H,32,34,35)/t27-/m1/s1
InChIKeyMKGMQIBNVXWYNC-HHHXNRCGSA-N
MW539.03 g/mol
LogP6.06
Rot. Bonds7

About (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol

(1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol (PubChem CID 167326540) has the molecular formula C28H29ClF2N6O and a molecular weight of 539.03 g/mol. Its IUPAC name is (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol
PubChem CID167326540
Molecular FormulaC28H29ClF2N6O
Molecular Weight539.03 g/mol
Exact Mass538.21
IUPAC Name(1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol
SMILESCc1c(Nc2ncc3cc(Cl)c(C4CCN(C[C@@H](O)c5cc(F)cc(F)c5)CC4)cc3n2)cnn1C1CC1
InChIInChI=1S/C28H29ClF2N6O/c1-16-26(14-33-37(16)22-2-3-22)35-28-32-13-19-10-24(29)23(12-25(19)34-28)17-4-6-36(7-5-17)15-27(38)18-8-20(30)11-21(31)9-18/h8-14,17,22,27,38H,2-7,15H2,1H3,(H,32,34,35)/t27-/m1/s1
InChIKeyMKGMQIBNVXWYNC-HHHXNRCGSA-N
XLogP6.06
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol with MolForge

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Related Compounds

6-chloro-N-[5-(difluoromethyl)-1-methylpyrazol-4-yl]-7-(1-methylpiperidin-4-yl)quinazolin-2-amine
CID 156730649
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730834
6-chloro-N-(5-methyl-1-propylpyrazol-4-yl)-7-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-2-amine
CID 156730602
(3R)-4-[4-[2-[[1-(1-bicyclo[1.1.1]pentanyl)-5-methylpyrazol-4-yl]amino]-6-chloroquinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 167326481
4-[4-[6-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326767
4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730857
2-[4-[[6-chloro-7-[1-[(3R,4R)-4-hydroxyoxolan-3-yl]piperidin-4-yl]quinazolin-2-yl]amino]-5-methylpyrazol-1-yl]-2-methylpropanenitrile
CID 167326498
(3R,4R)-4-[4-[2-[[1-[(1S)-2,2-difluorocyclopropyl]-5-methylpyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 172809518
6-chloro-N-[5-chloro-1-(cyclopropylmethyl)pyrazol-4-yl]-7-piperidin-4-ylquinazolin-2-amine
CID 156730691
(3R,4R)-4-[(3S,4S)-4-[6-chloro-2-[[1-(2,2-difluorocyclopropyl)-5-methylpyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
CID 167326793
6-chloro-N-(1,5-dimethylpyrazol-4-yl)-7-fluoroquinazolin-2-amine
CID 162747889
1-[4-[6-chloro-2-[(5-chloro-1-cyclopropylpyrazol-4-yl)amino]quinazolin-7-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 162748253

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol?
The IUPAC name of (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol (CID 167326540) is (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol.
What is the SMILES notation for (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol?
The canonical SMILES for (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol is Cc1c(Nc2ncc3cc(Cl)c(C4CCN(C[C@@H](O)c5cc(F)cc(F)c5)CC4)cc3n2)cnn1C1CC1.
What is the InChIKey of (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol?
The InChIKey is MKGMQIBNVXWYNC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29ClF2N6O/c1-16-26(14-33-37(16)22-2-3-22)35-28-32-13-19-10-24(29)23(12-25(19)34-28)17-4-6-36(7-5-17)15-27(38)18-8-20(30)11-21(31)9-18/h8-14,17,22,27,38H,2-7,15H2,1H3,(H,32,34,35)/t27-/m1/s1.
What are the key properties of (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol?
(1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol has a molecular weight of 539.03 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-[6-chloro-2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-1-(3,5-difluorophenyl)ethanol is sourced from PubChem (CID 167326540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).