(2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

C26H25N7O — CID 90098895

IUPAC(2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESNCc1ccc(-c2nccc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)o1
InChIInChI=1S/C26H25N7O/c27-15-20-6-7-22(34-20)24-23-21(10-13-30-24)26(33-25(32-23)18-8-11-29-12-9-18)31-16-19(28)14-17-4-2-1-3-5-17/h1-13,19H,14-16,27-28H2,(H,31,32,33)/t19-/m0/s1
InChIKeyYJHLUVILNXDULC-IBGZPJMESA-N
MW451.53 g/mol
LogP3.79
Rot. Bonds8

About (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine

(2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (PubChem CID 90098895) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
PubChem CID90098895
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name(2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine
SMILESNCc1ccc(-c2nccc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)o1
InChIInChI=1S/C26H25N7O/c27-15-20-6-7-22(34-20)24-23-21(10-13-30-24)26(33-25(32-23)18-8-11-29-12-9-18)31-16-19(28)14-17-4-2-1-3-5-17/h1-13,19H,14-16,27-28H2,(H,31,32,33)/t19-/m0/s1
InChIKeyYJHLUVILNXDULC-IBGZPJMESA-N
XLogP3.79
TPSA128.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The IUPAC name of (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine (CID 90098895) is (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is NCc1ccc(-c2nccc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)o1.
What is the InChIKey of (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
The InChIKey is YJHLUVILNXDULC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25N7O/c27-15-20-6-7-22(34-20)24-23-21(10-13-30-24)26(33-25(32-23)18-8-11-29-12-9-18)31-16-19(28)14-17-4-2-1-3-5-17/h1-13,19H,14-16,27-28H2,(H,31,32,33)/t19-/m0/s1.
What are the key properties of (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine?
(2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine has a molecular weight of 451.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[8-[5-(aminomethyl)furan-2-yl]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 90098895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).