4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

C24H42N6 — CID 66903701

IUPAC4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESCCC(CC)CN1CCCC1CNc1nc2c(c(N3CCCCCC3)n1)CNCC2
InChIInChI=1S/C24H42N6/c1-3-19(4-2)18-30-15-9-10-20(30)16-26-24-27-22-11-12-25-17-21(22)23(28-24)29-13-7-5-6-8-14-29/h19-20,25H,3-18H2,1-2H3,(H,26,27,28)
InChIKeyPVHALGXAQHJJGO-UHFFFAOYSA-N
MW414.64 g/mol
LogP3.82
Rot. Bonds8

About 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine (PubChem CID 66903701) has the molecular formula C24H42N6 and a molecular weight of 414.64 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
PubChem CID66903701
Molecular FormulaC24H42N6
Molecular Weight414.64 g/mol
Exact Mass414.35
IUPAC Name4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESCCC(CC)CN1CCCC1CNc1nc2c(c(N3CCCCCC3)n1)CNCC2
InChIInChI=1S/C24H42N6/c1-3-19(4-2)18-30-15-9-10-20(30)16-26-24-27-22-11-12-25-17-21(22)23(28-24)29-13-7-5-6-8-14-29/h19-20,25H,3-18H2,1-2H3,(H,26,27,28)
InChIKeyPVHALGXAQHJJGO-UHFFFAOYSA-N
XLogP3.82
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.64
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine (CID 66903701) is 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine is CCC(CC)CN1CCCC1CNc1nc2c(c(N3CCCCCC3)n1)CNCC2.
What is the InChIKey of 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is PVHALGXAQHJJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N6/c1-3-19(4-2)18-30-15-9-10-20(30)16-26-24-27-22-11-12-25-17-21(22)23(28-24)29-13-7-5-6-8-14-29/h19-20,25H,3-18H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 414.64 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 66903701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).