(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

C25H30F2N6O2 — CID 172809518

IUPAC(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
SMILESCc1cc2cnc(Nc3cnn([C@H]4CC4(F)F)c3C)nc2cc1C1CCN([C@@H]2COC[C@@H]2O)CC1
InChIInChI=1S/C25H30F2N6O2/c1-14-7-17-10-28-24(31-20-11-29-33(15(20)2)23-9-25(23,26)27)30-19(17)8-18(14)16-3-5-32(6-4-16)21-12-35-13-22(21)34/h7-8,10-11,16,21-23,34H,3-6,9,12-13H2,1-2H3,(H,28,30,31)/t21-,22+,23+/m1/s1
InChIKeyRZAYHHJPFZKAOF-VJBWXMMDSA-N
MW484.55 g/mol
LogP3.71
Rot. Bonds5

About (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

(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 (PubChem CID 172809518) has the molecular formula C25H30F2N6O2 and a molecular weight of 484.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172809518
Molecular FormulaC25H30F2N6O2
Molecular Weight484.55 g/mol
Exact Mass484.24
IUPAC Name(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
SMILESCc1cc2cnc(Nc3cnn([C@H]4CC4(F)F)c3C)nc2cc1C1CCN([C@@H]2COC[C@@H]2O)CC1
InChIInChI=1S/C25H30F2N6O2/c1-14-7-17-10-28-24(31-20-11-29-33(15(20)2)23-9-25(23,26)27)30-19(17)8-18(14)16-3-5-32(6-4-16)21-12-35-13-22(21)34/h7-8,10-11,16,21-23,34H,3-6,9,12-13H2,1-2H3,(H,28,30,31)/t21-,22+,23+/m1/s1
InChIKeyRZAYHHJPFZKAOF-VJBWXMMDSA-N
XLogP3.71
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
4-[(4S)-4-[6-chloro-2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
CID 167326763
(3R,4R)-4-[(3S,4S)-4-[6-chloro-2-[[5-chloro-1-[(1S)-2,2-difluorocyclopropyl]pyrazol-4-yl]amino]quinazolin-7-yl]-3-fluoropiperidin-1-yl]oxolan-3-ol
CID 163196434
(3S,4S)-4-[4-[6-chloro-2-[(5-chloro-1H-pyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 156730652
(3R)-4-methyl-4-[4-[6-methyl-2-[(5-methyl-1-propylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]oxolan-3-ol
CID 156730635
N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(oxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
CID 156730569
4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 156730857
4-[4-[6-chloro-2-[(1,5-dimethylpyrazol-4-yl)amino]quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
CID 167326767
N-[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]-7-[3-fluoro-1-(3-methyloxolan-3-yl)piperidin-4-yl]-6-methylquinazolin-2-amine
CID 156730699
4-[4-[2-[[5-chloro-1-(2,2-difluorocyclopropyl)pyrazol-4-yl]amino]-6-methylquinazolin-7-yl]piperazin-1-yl]-4-methyloxolan-3-ol
CID 162747777

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2cnc(Nc3cnn([C@H]4CC4(F)F)c3C)nc2cc1C1CCN([C@@H]2COC[C@@H]2O)CC1.
What is the InChIKey of (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?
The InChIKey is RZAYHHJPFZKAOF-VJBWXMMDSA-N. The full InChI is InChI=1S/C25H30F2N6O2/c1-14-7-17-10-28-24(31-20-11-29-33(15(20)2)23-9-25(23,26)27)30-19(17)8-18(14)16-3-5-32(6-4-16)21-12-35-13-22(21)34/h7-8,10-11,16,21-23,34H,3-6,9,12-13H2,1-2H3,(H,28,30,31)/t21-,22+,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172809518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).