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

C23H40N6 — CID 66903425

IUPAC4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESCCC(CC)CN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CNCC3)C1
InChIInChI=1S/C23H40N6/c1-3-18(4-2)16-28-14-10-19(17-28)25-23-26-21-9-11-24-15-20(21)22(27-23)29-12-7-5-6-8-13-29/h18-19,24H,3-17H2,1-2H3,(H,25,26,27)
InChIKeyBUTZRDRWYWYCHM-UHFFFAOYSA-N
MW400.62 g/mol
LogP3.43
Rot. Bonds7

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

4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine (PubChem CID 66903425) has the molecular formula C23H40N6 and a molecular weight of 400.62 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
PubChem CID66903425
Molecular FormulaC23H40N6
Molecular Weight400.62 g/mol
Exact Mass400.33
IUPAC Name4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESCCC(CC)CN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CNCC3)C1
InChIInChI=1S/C23H40N6/c1-3-18(4-2)16-28-14-10-19(17-28)25-23-26-21-9-11-24-15-20(21)22(27-23)29-12-7-5-6-8-13-29/h18-19,24H,3-17H2,1-2H3,(H,25,26,27)
InChIKeyBUTZRDRWYWYCHM-UHFFFAOYSA-N
XLogP3.43
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 53.43
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-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine (CID 66903425) is 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-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-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine is CCC(CC)CN1CCC(Nc2nc3c(c(N4CCCCCC4)n2)CNCC3)C1.
What is the InChIKey of 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is BUTZRDRWYWYCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6/c1-3-18(4-2)16-28-14-10-19(17-28)25-23-26-21-9-11-24-15-20(21)22(27-23)29-12-7-5-6-8-13-29/h18-19,24H,3-17H2,1-2H3,(H,25,26,27).
What are the key properties of 4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[1-(2-ethylbutyl)pyrrolidin-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 400.62 g/mol, XLogP of 3.43, 7 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-3-yl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 66903425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).