[4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone

C25H24ClN5O — CID 118025291

IUPAC[4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone
SMILESCc1[nH]c2ccccc2c1-c1nc(NC2CCN(C(=O)c3ccccc3)CC2)ncc1Cl
InChIInChI=1S/C25H24ClN5O/c1-16-22(19-9-5-6-10-21(19)28-16)23-20(26)15-27-25(30-23)29-18-11-13-31(14-12-18)24(32)17-7-3-2-4-8-17/h2-10,15,18,28H,11-14H2,1H3,(H,27,29,30)
InChIKeyDKJAIWPWIGTLCP-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.30
Rot. Bonds4

About [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone

[4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone (PubChem CID 118025291) has the molecular formula C25H24ClN5O and a molecular weight of 445.95 g/mol. Its IUPAC name is [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone
PubChem CID118025291
Molecular FormulaC25H24ClN5O
Molecular Weight445.95 g/mol
Exact Mass445.17
IUPAC Name[4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone
SMILESCc1[nH]c2ccccc2c1-c1nc(NC2CCN(C(=O)c3ccccc3)CC2)ncc1Cl
InChIInChI=1S/C25H24ClN5O/c1-16-22(19-9-5-6-10-21(19)28-16)23-20(26)15-27-25(30-23)29-18-11-13-31(14-12-18)24(32)17-7-3-2-4-8-17/h2-10,15,18,28H,11-14H2,1H3,(H,27,29,30)
InChIKeyDKJAIWPWIGTLCP-UHFFFAOYSA-N
XLogP5.30
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
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2-[2-(benzylamino)pyrimidin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
CID 11267154

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone (CID 118025291) is [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone is Cc1[nH]c2ccccc2c1-c1nc(NC2CCN(C(=O)c3ccccc3)CC2)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone?
The InChIKey is DKJAIWPWIGTLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O/c1-16-22(19-9-5-6-10-21(19)28-16)23-20(26)15-27-25(30-23)29-18-11-13-31(14-12-18)24(32)17-7-3-2-4-8-17/h2-10,15,18,28H,11-14H2,1H3,(H,27,29,30).
What are the key properties of [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone?
[4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone has a molecular weight of 445.95 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 118025291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).