N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine

C29H28N6O — CID 142215825

IUPACN-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine
SMILESCN1CCN(c2ncnc3oc(-c4ccc(NCc5ccccc5)nc4)c(-c4ccccc4)c23)CC1
InChIInChI=1S/C29H28N6O/c1-34-14-16-35(17-15-34)28-26-25(22-10-6-3-7-11-22)27(36-29(26)33-20-32-28)23-12-13-24(31-19-23)30-18-21-8-4-2-5-9-21/h2-13,19-20H,14-18H2,1H3,(H,30,31)
InChIKeyRJKZAFJGMXHUKY-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.32
Rot. Bonds6

About N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine

N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine (PubChem CID 142215825) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine
PubChem CID142215825
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC NameN-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine
SMILESCN1CCN(c2ncnc3oc(-c4ccc(NCc5ccccc5)nc4)c(-c4ccccc4)c23)CC1
InChIInChI=1S/C29H28N6O/c1-34-14-16-35(17-15-34)28-26-25(22-10-6-3-7-11-22)27(36-29(26)33-20-32-28)23-12-13-24(31-19-23)30-18-21-8-4-2-5-9-21/h2-13,19-20H,14-18H2,1H3,(H,30,31)
InChIKeyRJKZAFJGMXHUKY-UHFFFAOYSA-N
XLogP5.32
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine?
The IUPAC name of N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine (CID 142215825) is N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine.
What is the SMILES notation for N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine?
The canonical SMILES for N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine is CN1CCN(c2ncnc3oc(-c4ccc(NCc5ccccc5)nc4)c(-c4ccccc4)c23)CC1.
What is the InChIKey of N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine?
The InChIKey is RJKZAFJGMXHUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c1-34-14-16-35(17-15-34)28-26-25(22-10-6-3-7-11-22)27(36-29(26)33-20-32-28)23-12-13-24(31-19-23)30-18-21-8-4-2-5-9-21/h2-13,19-20H,14-18H2,1H3,(H,30,31).
What are the key properties of N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine?
N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine has a molecular weight of 476.58 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[4-(4-methylpiperazin-1-yl)-5-phenylfuro[2,3-d]pyrimidin-6-yl]pyridin-2-amine is sourced from PubChem (CID 142215825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).