8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

C32H37ClFN9O2 — CID 134212271

IUPAC8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(=O)N3CCOCC3)CC2)NN1
InChIInChI=1S/C32H37ClFN9O2/c1-19-22(5-6-26(34)38-19)29(25-17-43(41-40-25)32(7-8-32)30(44)42-9-11-45-12-10-42)39-21-13-23-27(37-18-31(2,3)4)20(15-35)16-36-28(23)24(33)14-21/h5-6,13-14,16-17,29,39-41H,7-12,18H2,1-4H3,(H,36,37)/t29-/m0/s1
InChIKeyAFLPEGLWHSPGNK-LJAQVGFWSA-N
MW634.16 g/mol
LogP4.77
Rot. Bonds8

About 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile

8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (PubChem CID 134212271) has the molecular formula C32H37ClFN9O2 and a molecular weight of 634.16 g/mol. Its IUPAC name is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
PubChem CID134212271
Molecular FormulaC32H37ClFN9O2
Molecular Weight634.16 g/mol
Exact Mass633.27
IUPAC Name8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile
SMILESCc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(=O)N3CCOCC3)CC2)NN1
InChIInChI=1S/C32H37ClFN9O2/c1-19-22(5-6-26(34)38-19)29(25-17-43(41-40-25)32(7-8-32)30(44)42-9-11-45-12-10-42)39-21-13-23-27(37-18-31(2,3)4)20(15-35)16-36-28(23)24(33)14-21/h5-6,13-14,16-17,29,39-41H,7-12,18H2,1-4H3,(H,36,37)/t29-/m0/s1
InChIKeyAFLPEGLWHSPGNK-LJAQVGFWSA-N
XLogP4.77
TPSA130.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.16
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile (CID 134212271) is 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is Cc1nc(F)ccc1[C@H](Nc1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)C1=CN(C2(C(=O)N3CCOCC3)CC2)NN1.
What is the InChIKey of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
The InChIKey is AFLPEGLWHSPGNK-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H37ClFN9O2/c1-19-22(5-6-26(34)38-19)29(25-17-43(41-40-25)32(7-8-32)30(44)42-9-11-45-12-10-42)39-21-13-23-27(37-18-31(2,3)4)20(15-35)16-36-28(23)24(33)14-21/h5-6,13-14,16-17,29,39-41H,7-12,18H2,1-4H3,(H,36,37)/t29-/m0/s1.
What are the key properties of 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile?
8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile has a molecular weight of 634.16 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-(2,2-dimethylpropylamino)-6-[[(S)-(6-fluoro-2-methyl-3-pyridinyl)-[3-[1-(morpholine-4-carbonyl)cyclopropyl]-1,2-dihydrotriazol-5-yl]methyl]amino]quinoline-3-carbonitrile is sourced from PubChem (CID 134212271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).