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

C30H35ClN6O — CID 137442462

IUPAC2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol
SMILESCCc1ccc2c(-c3nc(Nc4cc(CN5CCN(CCO)CC5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1
InChIInChI=1S/C30H35ClN6O/c1-2-20-3-6-25-26(17-32-28(25)15-20)29-27(31)18-33-30(35-29)34-24-14-21(13-23(16-24)22-4-5-22)19-37-9-7-36(8-10-37)11-12-38/h3,6,13-18,22,32,38H,2,4-5,7-12,19H2,1H3,(H,33,34,35)
InChIKeyKSZKZXOVYIQPRL-UHFFFAOYSA-N
MW531.10 g/mol
LogP5.57
Rot. Bonds9

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

2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol (PubChem CID 137442462) has the molecular formula C30H35ClN6O and a molecular weight of 531.10 g/mol. Its IUPAC name is 2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol
PubChem CID137442462
Molecular FormulaC30H35ClN6O
Molecular Weight531.10 g/mol
Exact Mass530.26
IUPAC Name2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol
SMILESCCc1ccc2c(-c3nc(Nc4cc(CN5CCN(CCO)CC5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1
InChIInChI=1S/C30H35ClN6O/c1-2-20-3-6-25-26(17-32-28(25)15-20)29-27(31)18-33-30(35-29)34-24-14-21(13-23(16-24)22-4-5-22)19-37-9-7-36(8-10-37)11-12-38/h3,6,13-18,22,32,38H,2,4-5,7-12,19H2,1H3,(H,33,34,35)
InChIKeyKSZKZXOVYIQPRL-UHFFFAOYSA-N
XLogP5.57
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.10
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol (CID 137442462) is 2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol is CCc1ccc2c(-c3nc(Nc4cc(CN5CCN(CCO)CC5)cc(C5CC5)c4)ncc3Cl)c[nH]c2c1.
What is the InChIKey of 2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol?
The InChIKey is KSZKZXOVYIQPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O/c1-2-20-3-6-25-26(17-32-28(25)15-20)29-27(31)18-33-30(35-29)34-24-14-21(13-23(16-24)22-4-5-22)19-37-9-7-36(8-10-37)11-12-38/h3,6,13-18,22,32,38H,2,4-5,7-12,19H2,1H3,(H,33,34,35).
What are the key properties of 2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol?
2-[4-[[3-[[5-chloro-4-(6-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 531.10 g/mol, XLogP of 5.57, 9 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-ethyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-5-cyclopropylphenyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 137442462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).