2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine

C27H25N7 — CID 11305411

IUPAC2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESc1ccc2c(CCNc3nc(NCCc4c[nH]c5ccccc45)c4cccnc4n3)c[nH]c2c1
InChIInChI=1S/C27H25N7/c1-3-9-23-20(6-1)18(16-31-23)11-14-29-26-22-8-5-13-28-25(22)33-27(34-26)30-15-12-19-17-32-24-10-4-2-7-21(19)24/h1-10,13,16-17,31-32H,11-12,14-15H2,(H2,28,29,30,33,34)
InChIKeyVKWMRERVIVCNQB-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.30
Rot. Bonds8

About 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine

2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine (PubChem CID 11305411) has the molecular formula C27H25N7 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine
PubChem CID11305411
Molecular FormulaC27H25N7
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine
SMILESc1ccc2c(CCNc3nc(NCCc4c[nH]c5ccccc45)c4cccnc4n3)c[nH]c2c1
InChIInChI=1S/C27H25N7/c1-3-9-23-20(6-1)18(16-31-23)11-14-29-26-22-8-5-13-28-25(22)33-27(34-26)30-15-12-19-17-32-24-10-4-2-7-21(19)24/h1-10,13,16-17,31-32H,11-12,14-15H2,(H2,28,29,30,33,34)
InChIKeyVKWMRERVIVCNQB-UHFFFAOYSA-N
XLogP5.30
TPSA94.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine (CID 11305411) is 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine is c1ccc2c(CCNc3nc(NCCc4c[nH]c5ccccc45)c4cccnc4n3)c[nH]c2c1.
What is the InChIKey of 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is VKWMRERVIVCNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7/c1-3-9-23-20(6-1)18(16-31-23)11-14-29-26-22-8-5-13-28-25(22)33-27(34-26)30-15-12-19-17-32-24-10-4-2-7-21(19)24/h1-10,13,16-17,31-32H,11-12,14-15H2,(H2,28,29,30,33,34).
What are the key properties of 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine?
2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 447.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[2-(1H-indol-3-yl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 11305411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).