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

C32H31F3N10 — CID 129179118

IUPAC6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C32H31F3N10/c1-18-22(5-6-26(33)41-18)29(25-15-45(44-43-25)32(7-8-32)30(34)35)42-21-9-23(20-12-37-17-38-13-20)28-24(10-21)27(19(11-36)14-39-28)40-16-31(2,3)4/h5-6,9-10,12-15,17,29-30,42H,7-8,16H2,1-4H3,(H,39,40)/t29-/m0/s1
InChIKeyOBDNNMVXQLLAAA-LJAQVGFWSA-N
MW612.66 g/mol
LogP6.41
Rot. Bonds9

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

6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile (PubChem CID 129179118) has the molecular formula C32H31F3N10 and a molecular weight of 612.66 g/mol. Its IUPAC name is 6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile
PubChem CID129179118
Molecular FormulaC32H31F3N10
Molecular Weight612.66 g/mol
Exact Mass612.27
IUPAC Name6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1
InChIInChI=1S/C32H31F3N10/c1-18-22(5-6-26(33)41-18)29(25-15-45(44-43-25)32(7-8-32)30(34)35)42-21-9-23(20-12-37-17-38-13-20)28-24(10-21)27(19(11-36)14-39-28)40-16-31(2,3)4/h5-6,9-10,12-15,17,29-30,42H,7-8,16H2,1-4H3,(H,39,40)/t29-/m0/s1
InChIKeyOBDNNMVXQLLAAA-LJAQVGFWSA-N
XLogP6.41
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?
The IUPAC name of 6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile (CID 129179118) is 6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile.
What is the SMILES notation for 6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?
The canonical SMILES for 6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(-c2cncnc2)c2ncc(C#N)c(NCC(C)(C)C)c2c1)c1cn(C2(C(F)F)CC2)nn1.
What is the InChIKey of 6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?
The InChIKey is OBDNNMVXQLLAAA-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H31F3N10/c1-18-22(5-6-26(33)41-18)29(25-15-45(44-43-25)32(7-8-32)30(34)35)42-21-9-23(20-12-37-17-38-13-20)28-24(10-21)27(19(11-36)14-39-28)40-16-31(2,3)4/h5-6,9-10,12-15,17,29-30,42H,7-8,16H2,1-4H3,(H,39,40)/t29-/m0/s1.
What are the key properties of 6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile?
6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile has a molecular weight of 612.66 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(S)-[1-[1-(difluoromethyl)cyclopropyl]triazol-4-yl]-(6-fluoro-2-methyl-3-pyridinyl)methyl]amino]-4-(2,2-dimethylpropylamino)-8-pyrimidin-5-ylquinoline-3-carbonitrile is sourced from PubChem (CID 129179118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).