1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol

C24H28ClN7O — CID 78153215

IUPAC1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CCCC(O)C1
InChIInChI=1S/C24H28ClN7O/c1-15-17(12-31-10-4-5-19(33)14-31)13-32(29-15)22-8-9-26-24(28-22)27-18-6-7-21-20(11-18)23(25)16(2)30(21)3/h6-9,11,13,19,33H,4-5,10,12,14H2,1-3H3,(H,26,27,28)
InChIKeyDIQRMWFVYXAOHB-UHFFFAOYSA-N
MW465.99 g/mol
LogP4.12
Rot. Bonds5

About 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol

1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol (PubChem CID 78153215) has the molecular formula C24H28ClN7O and a molecular weight of 465.99 g/mol. Its IUPAC name is 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol
PubChem CID78153215
Molecular FormulaC24H28ClN7O
Molecular Weight465.99 g/mol
Exact Mass465.20
IUPAC Name1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CCCC(O)C1
InChIInChI=1S/C24H28ClN7O/c1-15-17(12-31-10-4-5-19(33)14-31)13-32(29-15)22-8-9-26-24(28-22)27-18-6-7-21-20(11-18)23(25)16(2)30(21)3/h6-9,11,13,19,33H,4-5,10,12,14H2,1-3H3,(H,26,27,28)
InChIKeyDIQRMWFVYXAOHB-UHFFFAOYSA-N
XLogP4.12
TPSA84.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol?
The IUPAC name of 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol (CID 78153215) is 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol.
What is the SMILES notation for 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol?
The canonical SMILES for 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)c(C)n4C)n2)cc1CN1CCCC(O)C1.
What is the InChIKey of 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol?
The InChIKey is DIQRMWFVYXAOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O/c1-15-17(12-31-10-4-5-19(33)14-31)13-32(29-15)22-8-9-26-24(28-22)27-18-6-7-21-20(11-18)23(25)16(2)30(21)3/h6-9,11,13,19,33H,4-5,10,12,14H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol?
1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol has a molecular weight of 465.99 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[2-[(3-chloro-1,2-dimethylindol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 78153215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).