2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C22H29N7 — CID 170048864

IUPAC2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC(c1cccnccncc1)N1CCN(c2ncc3c(n2)CCN(C)C3)CC1
InChIInChI=1S/C22H29N7/c1-18(19-4-3-7-23-9-10-24-8-5-19)28-12-14-29(15-13-28)22-25-16-20-17-27(2)11-6-21(20)26-22/h3-5,7-10,16,18H,6,11-15,17H2,1-2H3/b4-3+,7-3+,8-5-,10-9-,19-4+,19-5+,23-7-,23-9-,24-8+,24-10+
InChIKeyFLGRWUXKBNUCKD-YLPPTDRISA-N
MW391.52 g/mol
LogP2.26
Rot. Bonds3

About 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 170048864) has the molecular formula C22H29N7 and a molecular weight of 391.52 g/mol. Its IUPAC name is 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID170048864
Molecular FormulaC22H29N7
Molecular Weight391.52 g/mol
Exact Mass391.25
IUPAC Name2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC(c1cccnccncc1)N1CCN(c2ncc3c(n2)CCN(C)C3)CC1
InChIInChI=1S/C22H29N7/c1-18(19-4-3-7-23-9-10-24-8-5-19)28-12-14-29(15-13-28)22-25-16-20-17-27(2)11-6-21(20)26-22/h3-5,7-10,16,18H,6,11-15,17H2,1-2H3/b4-3+,7-3+,8-5-,10-9-,19-4+,19-5+,23-7-,23-9-,24-8+,24-10+
InChIKeyFLGRWUXKBNUCKD-YLPPTDRISA-N
XLogP2.26
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 170048864) is 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC(c1cccnccncc1)N1CCN(c2ncc3c(n2)CCN(C)C3)CC1.
What is the InChIKey of 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is FLGRWUXKBNUCKD-YLPPTDRISA-N. The full InChI is InChI=1S/C22H29N7/c1-18(19-4-3-7-23-9-10-24-8-5-19)28-12-14-29(15-13-28)22-25-16-20-17-27(2)11-6-21(20)26-22/h3-5,7-10,16,18H,6,11-15,17H2,1-2H3/b4-3+,7-3+,8-5-,10-9-,19-4+,19-5+,23-7-,23-9-,24-8+,24-10+.
What are the key properties of 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 391.52 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,4-diazecin-7-yl)ethyl]piperazin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170048864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).