2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol

C29H30F2N6O — CID 163381302

IUPAC2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol
SMILESCC(C)(O)c1ccnc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C6CC6)CC5)cn4)ncc3F)cc12
InChIInChI=1S/C29H30F2N6O/c1-29(2,38)22-7-10-32-27-21(22)13-19(14-23(27)30)26-24(31)16-34-28(36-26)35-25-6-3-18(15-33-25)17-8-11-37(12-9-17)20-4-5-20/h3,6-7,10,13-17,20,38H,4-5,8-9,11-12H2,1-2H3,(H,33,34,35,36)
InChIKeyVZBARPPCMUSXSZ-UHFFFAOYSA-N
MW516.60 g/mol
LogP5.68
Rot. Bonds6

About 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol

2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol (PubChem CID 163381302) has the molecular formula C29H30F2N6O and a molecular weight of 516.60 g/mol. Its IUPAC name is 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol
PubChem CID163381302
Molecular FormulaC29H30F2N6O
Molecular Weight516.60 g/mol
Exact Mass516.24
IUPAC Name2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol
SMILESCC(C)(O)c1ccnc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C6CC6)CC5)cn4)ncc3F)cc12
InChIInChI=1S/C29H30F2N6O/c1-29(2,38)22-7-10-32-27-21(22)13-19(14-23(27)30)26-24(31)16-34-28(36-26)35-25-6-3-18(15-33-25)17-8-11-37(12-9-17)20-4-5-20/h3,6-7,10,13-17,20,38H,4-5,8-9,11-12H2,1-2H3,(H,33,34,35,36)
InChIKeyVZBARPPCMUSXSZ-UHFFFAOYSA-N
XLogP5.68
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.60
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane
CID 169258022
(R)-(1-cyclopropylpiperidin-4-yl)-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methanol
CID 146603900
2-bromo-1-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]ethanone
CID 170777652
6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]oxan-3-ol
CID 145006665
4-(3-cyclopropyl-2-ethyl-7-fluoroindazol-5-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
CID 118687704
N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-amine;5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(5-piperidin-4-yl-2-pyridinyl)pyridin-2-amine;hydrochloride
CID 159384528
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-amine
CID 163381263
2-[6-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-8-fluoro-2-methylquinolin-4-yl]propan-2-ol
CID 164570350
(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171486515
(1R)-1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol
CID 153493346
5-fluoro-4-[5-fluoro-1-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl]-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 146200012
1-(1-ethylpiperidin-4-yl)-1-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]propan-1-ol
CID 146604505

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol?
The IUPAC name of 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol (CID 163381302) is 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol.
What is the SMILES notation for 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol?
The canonical SMILES for 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol is CC(C)(O)c1ccnc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C6CC6)CC5)cn4)ncc3F)cc12.
What is the InChIKey of 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol?
The InChIKey is VZBARPPCMUSXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N6O/c1-29(2,38)22-7-10-32-27-21(22)13-19(14-23(27)30)26-24(31)16-34-28(36-26)35-25-6-3-18(15-33-25)17-8-11-37(12-9-17)20-4-5-20/h3,6-7,10,13-17,20,38H,4-5,8-9,11-12H2,1-2H3,(H,33,34,35,36).
What are the key properties of 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol?
2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol has a molecular weight of 516.60 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[[5-(1-cyclopropylpiperidin-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-8-fluoroquinolin-4-yl]propan-2-ol is sourced from PubChem (CID 163381302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).