4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

C26H28N6O — CID 69048883

IUPAC4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESc1ccc(CN2CCC(Nc3nc(NCc4ccncc4)ncc3-c3ccco3)CC2)cc1
InChIInChI=1S/C26H28N6O/c1-2-5-21(6-3-1)19-32-14-10-22(11-15-32)30-25-23(24-7-4-16-33-24)18-29-26(31-25)28-17-20-8-12-27-13-9-20/h1-9,12-13,16,18,22H,10-11,14-15,17,19H2,(H2,28,29,30,31)
InChIKeyKMQUMYJMDJKUDO-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.82
Rot. Bonds8

About 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine

4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 69048883) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID69048883
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
SMILESc1ccc(CN2CCC(Nc3nc(NCc4ccncc4)ncc3-c3ccco3)CC2)cc1
InChIInChI=1S/C26H28N6O/c1-2-5-21(6-3-1)19-32-14-10-22(11-15-32)30-25-23(24-7-4-16-33-24)18-29-26(31-25)28-17-20-8-12-27-13-9-20/h1-9,12-13,16,18,22H,10-11,14-15,17,19H2,(H2,28,29,30,31)
InChIKeyKMQUMYJMDJKUDO-UHFFFAOYSA-N
XLogP4.82
TPSA79.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine (CID 69048883) is 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is c1ccc(CN2CCC(Nc3nc(NCc4ccncc4)ncc3-c3ccco3)CC2)cc1.
What is the InChIKey of 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is KMQUMYJMDJKUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-2-5-21(6-3-1)19-32-14-10-22(11-15-32)30-25-23(24-7-4-16-33-24)18-29-26(31-25)28-17-20-8-12-27-13-9-20/h1-9,12-13,16,18,22H,10-11,14-15,17,19H2,(H2,28,29,30,31).
What are the key properties of 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine?
4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 440.55 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzylpiperidin-4-yl)-5-(furan-2-yl)-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69048883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).