2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol

C31H37ClN6O — CID 135280653

IUPAC2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol
SMILESCc1ccc2c(-c3nc(Nc4cc(CN5CCN(C(C)(C)CO)CC5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1
InChIInChI=1S/C31H37ClN6O/c1-20-4-7-25-26(16-33-28(25)12-20)29-27(32)17-34-30(36-29)35-24-14-21(13-23(15-24)22-5-6-22)18-37-8-10-38(11-9-37)31(2,3)19-39/h4,7,12-17,22,33,39H,5-6,8-11,18-19H2,1-3H3,(H,34,35,36)
InChIKeyUKDKBIBDTVJYAI-UHFFFAOYSA-N
MW545.13 g/mol
LogP6.10
Rot. Bonds8

About 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol

2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol (PubChem CID 135280653) has the molecular formula C31H37ClN6O and a molecular weight of 545.13 g/mol. Its IUPAC name is 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol
PubChem CID135280653
Molecular FormulaC31H37ClN6O
Molecular Weight545.13 g/mol
Exact Mass544.27
IUPAC Name2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol
SMILESCc1ccc2c(-c3nc(Nc4cc(CN5CCN(C(C)(C)CO)CC5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1
InChIInChI=1S/C31H37ClN6O/c1-20-4-7-25-26(16-33-28(25)12-20)29-27(32)17-34-30(36-29)35-24-14-21(13-23(15-24)22-5-6-22)18-37-8-10-38(11-9-37)31(2,3)19-39/h4,7,12-17,22,33,39H,5-6,8-11,18-19H2,1-3H3,(H,34,35,36)
InChIKeyUKDKBIBDTVJYAI-UHFFFAOYSA-N
XLogP6.10
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.13
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol (CID 135280653) is 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol is Cc1ccc2c(-c3nc(Nc4cc(CN5CCN(C(C)(C)CO)CC5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1.
What is the InChIKey of 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol?
The InChIKey is UKDKBIBDTVJYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O/c1-20-4-7-25-26(16-33-28(25)12-20)29-27(32)17-34-30(36-29)35-24-14-21(13-23(15-24)22-5-6-22)18-37-8-10-38(11-9-37)31(2,3)19-39/h4,7,12-17,22,33,39H,5-6,8-11,18-19H2,1-3H3,(H,34,35,36).
What are the key properties of 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol?
2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol has a molecular weight of 545.13 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[5-chloro-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]-2-methylpropan-1-ol is sourced from PubChem (CID 135280653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).