[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol

C29H33ClN6O — CID 146306086

IUPAC[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol
SMILESC[C@@H]1CN(Cc2cc(Nc3ncc(Cl)c(-c4c[nH]c5cc(CO)ccc45)n3)cc(C3CC3)c2)C[C@H](C)N1
InChIInChI=1S/C29H33ClN6O/c1-17-13-36(14-18(2)33-17)15-20-7-22(21-4-5-21)10-23(8-20)34-29-32-12-26(30)28(35-29)25-11-31-27-9-19(16-37)3-6-24(25)27/h3,6-12,17-18,21,31,33,37H,4-5,13-16H2,1-2H3,(H,32,34,35)/t17-,18+
InChIKeyAUGXTCUVISJGHK-HDICACEKSA-N
MW517.08 g/mol
LogP5.57
Rot. Bonds7

About [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol

[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol (PubChem CID 146306086) has the molecular formula C29H33ClN6O and a molecular weight of 517.08 g/mol. Its IUPAC name is [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol.

Molecular Properties

Compound Name[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol
PubChem CID146306086
Molecular FormulaC29H33ClN6O
Molecular Weight517.08 g/mol
Exact Mass516.24
IUPAC Name[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol
SMILESC[C@@H]1CN(Cc2cc(Nc3ncc(Cl)c(-c4c[nH]c5cc(CO)ccc45)n3)cc(C3CC3)c2)C[C@H](C)N1
InChIInChI=1S/C29H33ClN6O/c1-17-13-36(14-18(2)33-17)15-20-7-22(21-4-5-21)10-23(8-20)34-29-32-12-26(30)28(35-29)25-11-31-27-9-19(16-37)3-6-24(25)27/h3,6-12,17-18,21,31,33,37H,4-5,13-16H2,1-2H3,(H,32,34,35)/t17-,18+
InChIKeyAUGXTCUVISJGHK-HDICACEKSA-N
XLogP5.57
TPSA89.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.08
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol?
The IUPAC name of [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol (CID 146306086) is [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol.
What is the SMILES notation for [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol?
The canonical SMILES for [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol is C[C@@H]1CN(Cc2cc(Nc3ncc(Cl)c(-c4c[nH]c5cc(CO)ccc45)n3)cc(C3CC3)c2)C[C@H](C)N1.
What is the InChIKey of [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol?
The InChIKey is AUGXTCUVISJGHK-HDICACEKSA-N. The full InChI is InChI=1S/C29H33ClN6O/c1-17-13-36(14-18(2)33-17)15-20-7-22(21-4-5-21)10-23(8-20)34-29-32-12-26(30)28(35-29)25-11-31-27-9-19(16-37)3-6-24(25)27/h3,6-12,17-18,21,31,33,37H,4-5,13-16H2,1-2H3,(H,32,34,35)/t17-,18+.
What are the key properties of [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol?
[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol has a molecular weight of 517.08 g/mol, XLogP of 5.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methanol is sourced from PubChem (CID 146306086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).