8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

C32H31ClF2N10 — CID 134212307

IUPAC8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCn1ncc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(Cc4c(F)cccc4F)NN3)ccnc21
InChIInChI=1S/C32H31ClF2N10/c1-32(2,3)17-39-28-18(12-36)13-38-29-21(28)10-19(11-24(29)33)41-30(20-8-9-37-31-22(20)14-40-44(31)4)27-16-45(43-42-27)15-23-25(34)6-5-7-26(23)35/h5-11,13-14,16,30,41-43H,15,17H2,1-4H3,(H,38,39)/t30-/m0/s1
InChIKeyGTLFPHMNIKRGHU-PMERELPUSA-N
MW629.12 g/mol
LogP6.30
Rot. Bonds8

About 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile

8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (PubChem CID 134212307) has the molecular formula C32H31ClF2N10 and a molecular weight of 629.12 g/mol. Its IUPAC name is 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
PubChem CID134212307
Molecular FormulaC32H31ClF2N10
Molecular Weight629.12 g/mol
Exact Mass628.24
IUPAC Name8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile
SMILESCn1ncc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(Cc4c(F)cccc4F)NN3)ccnc21
InChIInChI=1S/C32H31ClF2N10/c1-32(2,3)17-39-28-18(12-36)13-38-29-21(28)10-19(11-24(29)33)41-30(20-8-9-37-31-22(20)14-40-44(31)4)27-16-45(43-42-27)15-23-25(34)6-5-7-26(23)35/h5-11,13-14,16,30,41-43H,15,17H2,1-4H3,(H,38,39)/t30-/m0/s1
InChIKeyGTLFPHMNIKRGHU-PMERELPUSA-N
XLogP6.30
TPSA118.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.12
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The IUPAC name of 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile (CID 134212307) is 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile.
What is the SMILES notation for 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The canonical SMILES for 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is Cn1ncc2c([C@H](Nc3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)C3=CN(Cc4c(F)cccc4F)NN3)ccnc21.
What is the InChIKey of 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
The InChIKey is GTLFPHMNIKRGHU-PMERELPUSA-N. The full InChI is InChI=1S/C32H31ClF2N10/c1-32(2,3)17-39-28-18(12-36)13-38-29-21(28)10-19(11-24(29)33)41-30(20-8-9-37-31-22(20)14-40-44(31)4)27-16-45(43-42-27)15-23-25(34)6-5-7-26(23)35/h5-11,13-14,16,30,41-43H,15,17H2,1-4H3,(H,38,39)/t30-/m0/s1.
What are the key properties of 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile?
8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile has a molecular weight of 629.12 g/mol, XLogP of 6.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[[(S)-[3-[(2,6-difluorophenyl)methyl]-1,2-dihydrotriazol-5-yl]-(1-methylpyrazolo[3,4-b]pyridin-4-yl)methyl]amino]-4-(2,2-dimethylpropylamino)quinoline-3-carbonitrile is sourced from PubChem (CID 134212307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).