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

C29H33ClN6O — CID 146306353

IUPAC2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol
SMILESCc1ccc2c(-c3nc(Nc4cc(C5CC5)cc(CN5C[C@@H](C)N[C@@H](C)C5)c4O)ncc3Cl)c[nH]c2c1
InChIInChI=1S/C29H33ClN6O/c1-16-4-7-22-23(11-31-25(22)8-16)27-24(30)12-32-29(35-27)34-26-10-20(19-5-6-19)9-21(28(26)37)15-36-13-17(2)33-18(3)14-36/h4,7-12,17-19,31,33,37H,5-6,13-15H2,1-3H3,(H,32,34,35)/t17-,18+
InChIKeyMNPVYGOUSLAGOL-HDICACEKSA-N
MW517.08 g/mol
LogP6.10
Rot. Bonds6

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

2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol (PubChem CID 146306353) has the molecular formula C29H33ClN6O and a molecular weight of 517.08 g/mol. Its IUPAC name is 2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol
PubChem CID146306353
Molecular FormulaC29H33ClN6O
Molecular Weight517.08 g/mol
Exact Mass516.24
IUPAC Name2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol
SMILESCc1ccc2c(-c3nc(Nc4cc(C5CC5)cc(CN5C[C@@H](C)N[C@@H](C)C5)c4O)ncc3Cl)c[nH]c2c1
InChIInChI=1S/C29H33ClN6O/c1-16-4-7-22-23(11-31-25(22)8-16)27-24(30)12-32-29(35-27)34-26-10-20(19-5-6-19)9-21(28(26)37)15-36-13-17(2)33-18(3)14-36/h4,7-12,17-19,31,33,37H,5-6,13-15H2,1-3H3,(H,32,34,35)/t17-,18+
InChIKeyMNPVYGOUSLAGOL-HDICACEKSA-N
XLogP6.10
TPSA89.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.08
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
The IUPAC name of 2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol (CID 146306353) is 2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
The canonical SMILES for 2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol is Cc1ccc2c(-c3nc(Nc4cc(C5CC5)cc(CN5C[C@@H](C)N[C@@H](C)C5)c4O)ncc3Cl)c[nH]c2c1.
What is the InChIKey of 2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
The InChIKey is MNPVYGOUSLAGOL-HDICACEKSA-N. The full InChI is InChI=1S/C29H33ClN6O/c1-16-4-7-22-23(11-31-25(22)8-16)27-24(30)12-32-29(35-27)34-26-10-20(19-5-6-19)9-21(28(26)37)15-36-13-17(2)33-18(3)14-36/h4,7-12,17-19,31,33,37H,5-6,13-15H2,1-3H3,(H,32,34,35)/t17-,18+.
What are the key properties of 2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol?
2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol has a molecular weight of 517.08 g/mol, XLogP of 6.10, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-4-cyclopropyl-6-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol is sourced from PubChem (CID 146306353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).