[(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol

C29H33ClN6O — CID 146306349

IUPAC[(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol
SMILESCc1ccc2c(-c3nc(Nc4cc(CN5C[C@H](CO)N[C@H](C)C5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1
InChIInChI=1S/C29H33ClN6O/c1-17-3-6-24-25(11-31-27(24)7-17)28-26(30)12-32-29(35-28)34-22-9-19(8-21(10-22)20-4-5-20)14-36-13-18(2)33-23(15-36)16-37/h3,6-12,18,20,23,31,33,37H,4-5,13-16H2,1-2H3,(H,32,34,35)/t18-,23-/m1/s1
InChIKeyXKRVGGOMIYSVFX-WZONZLPQSA-N
MW517.08 g/mol
LogP5.36
Rot. Bonds7

About [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol

[(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol (PubChem CID 146306349) has the molecular formula C29H33ClN6O and a molecular weight of 517.08 g/mol. Its IUPAC name is [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol
PubChem CID146306349
Molecular FormulaC29H33ClN6O
Molecular Weight517.08 g/mol
Exact Mass516.24
IUPAC Name[(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol
SMILESCc1ccc2c(-c3nc(Nc4cc(CN5C[C@H](CO)N[C@H](C)C5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1
InChIInChI=1S/C29H33ClN6O/c1-17-3-6-24-25(11-31-27(24)7-17)28-26(30)12-32-29(35-28)34-22-9-19(8-21(10-22)20-4-5-20)14-36-13-18(2)33-23(15-36)16-37/h3,6-12,18,20,23,31,33,37H,4-5,13-16H2,1-2H3,(H,32,34,35)/t18-,23-/m1/s1
InChIKeyXKRVGGOMIYSVFX-WZONZLPQSA-N
XLogP5.36
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 ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol?
The IUPAC name of [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol (CID 146306349) is [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol.
What is the SMILES notation for [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol?
The canonical SMILES for [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol is Cc1ccc2c(-c3nc(Nc4cc(CN5C[C@H](CO)N[C@H](C)C5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1.
What is the InChIKey of [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol?
The InChIKey is XKRVGGOMIYSVFX-WZONZLPQSA-N. The full InChI is InChI=1S/C29H33ClN6O/c1-17-3-6-24-25(11-31-27(24)7-17)28-26(30)12-32-29(35-28)34-22-9-19(8-21(10-22)20-4-5-20)14-36-13-18(2)33-23(15-36)16-37/h3,6-12,18,20,23,31,33,37H,4-5,13-16H2,1-2H3,(H,32,34,35)/t18-,23-/m1/s1.
What are the key properties of [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol?
[(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol has a molecular weight of 517.08 g/mol, XLogP of 5.36, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]-6-methylpiperazin-2-yl]methanol is sourced from PubChem (CID 146306349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).