4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile

C33H31F4N9 — CID 158227515

IUPAC4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C33H31F4N9/c1-19-23(5-6-28(34)43-19)25(27-16-46(45-44-27)32(7-8-32)33(35,36)37)10-20-9-24(22-13-39-18-40-14-22)30-26(11-20)29(21(12-38)15-41-30)42-17-31(2,3)4/h5-6,9,11,13-16,18,25H,7-8,10,17H2,1-4H3,(H,41,42)/t25-/m0/s1
InChIKeyBKYCIPXQBWTNRD-VWLOTQADSA-N
MW629.67 g/mol
LogP6.88
Rot. Bonds8

About 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile

4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile (PubChem CID 158227515) has the molecular formula C33H31F4N9 and a molecular weight of 629.67 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile
PubChem CID158227515
Molecular FormulaC33H31F4N9
Molecular Weight629.67 g/mol
Exact Mass629.26
IUPAC Name4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1
InChIInChI=1S/C33H31F4N9/c1-19-23(5-6-28(34)43-19)25(27-16-46(45-44-27)32(7-8-32)33(35,36)37)10-20-9-24(22-13-39-18-40-14-22)30-26(11-20)29(21(12-38)15-41-30)42-17-31(2,3)4/h5-6,9,11,13-16,18,25H,7-8,10,17H2,1-4H3,(H,41,42)/t25-/m0/s1
InChIKeyBKYCIPXQBWTNRD-VWLOTQADSA-N
XLogP6.88
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.67
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Panulisib
CID 56947515
Culmerciclib
CID 122544510
2-(1-(6-Amino-5-cyanopyrimidin-4-ylamino)ethyl)-6-fluoro-3-(pyridin-2-yl)quinoline-4-carbonitrile
CID 59634692
N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 72550911
8-(1-methyl-1H-pyrazol-4-yl)-N-(2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386976
3-[4-[(5-Methylpyrazin-2-yl)methylamino]quinazolin-6-yl]benzonitrile
CID 3233081
N-[5-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 127042611
5-Cyclopropyl-2-{4-[(6-trifluoromethyl-pyridin-3-ylmethyl)-amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl}-benzonitrile
CID 25061872
2-{4-[(5-Cyclopropyl-pyridin-2-ylmethyl)-amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl}-5-methyl-benzonitrile
CID 25062946
US8962609, Dmx-80
CID 68029576
N8-(cyclopropylmethyl)-N2-(2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387065
8-N-(2,2-dimethylpropyl)-2-N-[2-ethyl-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 90000858

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile?
The IUPAC name of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile (CID 158227515) is 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Cc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)(F)F)CC2)nn1.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile?
The InChIKey is BKYCIPXQBWTNRD-VWLOTQADSA-N. The full InChI is InChI=1S/C33H31F4N9/c1-19-23(5-6-28(34)43-19)25(27-16-46(45-44-27)32(7-8-32)33(35,36)37)10-20-9-24(22-13-39-18-40-14-22)30-26(11-20)29(21(12-38)15-41-30)42-17-31(2,3)4/h5-6,9,11,13-16,18,25H,7-8,10,17H2,1-4H3,(H,41,42)/t25-/m0/s1.
What are the key properties of 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile?
4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile has a molecular weight of 629.67 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-6-[(2S)-2-(6-fluoro-2-methyl-3-pyridinyl)-2-[1-[1-(trifluoromethyl)cyclopropyl]triazol-4-yl]ethyl]-8-pyrimidin-5-ylquinoline-3-carbonitrile is sourced from PubChem (CID 158227515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).