[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C26H32N6O — CID 10297287

IUPAC[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cccc(-c2cnc(N)nc2-c2c[nH]c(C(=O)N3CCC(N4CCCCC4)CC3)c2)c1
InChIInChI=1S/C26H32N6O/c1-18-6-5-7-19(14-18)22-17-29-26(27)30-24(22)20-15-23(28-16-20)25(33)32-12-8-21(9-13-32)31-10-3-2-4-11-31/h5-7,14-17,21,28H,2-4,8-13H2,1H3,(H2,27,29,30)
InChIKeyDMRIBSFCVKFDMR-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.12
Rot. Bonds4

About [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 10297287) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID10297287
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1cccc(-c2cnc(N)nc2-c2c[nH]c(C(=O)N3CCC(N4CCCCC4)CC3)c2)c1
InChIInChI=1S/C26H32N6O/c1-18-6-5-7-19(14-18)22-17-29-26(27)30-24(22)20-15-23(28-16-20)25(33)32-12-8-21(9-13-32)31-10-3-2-4-11-31/h5-7,14-17,21,28H,2-4,8-13H2,1H3,(H2,27,29,30)
InChIKeyDMRIBSFCVKFDMR-UHFFFAOYSA-N
XLogP4.12
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 10297287) is [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1cccc(-c2cnc(N)nc2-c2c[nH]c(C(=O)N3CCC(N4CCCCC4)CC3)c2)c1.
What is the InChIKey of [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is DMRIBSFCVKFDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-18-6-5-7-19(14-18)22-17-29-26(27)30-24(22)20-15-23(28-16-20)25(33)32-12-8-21(9-13-32)31-10-3-2-4-11-31/h5-7,14-17,21,28H,2-4,8-13H2,1H3,(H2,27,29,30).
What are the key properties of [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 444.58 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 10297287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).