N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

C21H29N5 — CID 95219752

IUPACN-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc2c(c(NCC[C@@H]3CCN(Cc4ccccc4)C3)n1)CCNC2
InChIInChI=1S/C21H29N5/c1-16-24-20-13-22-10-8-19(20)21(25-16)23-11-7-18-9-12-26(15-18)14-17-5-3-2-4-6-17/h2-6,18,22H,7-15H2,1H3,(H,23,24,25)/t18-/m1/s1
InChIKeyKECYPFWXXQXULQ-GOSISDBHSA-N
MW351.50 g/mol
LogP2.75
Rot. Bonds6

About N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 95219752) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
PubChem CID95219752
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC NameN-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
SMILESCc1nc2c(c(NCC[C@@H]3CCN(Cc4ccccc4)C3)n1)CCNC2
InChIInChI=1S/C21H29N5/c1-16-24-20-13-22-10-8-19(20)21(25-16)23-11-7-18-9-12-26(15-18)14-17-5-3-2-4-6-17/h2-6,18,22H,7-15H2,1H3,(H,23,24,25)/t18-/m1/s1
InChIKeyKECYPFWXXQXULQ-GOSISDBHSA-N
XLogP2.75
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 56903299
N-(1-benzylpyrrolidin-3-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56884802
N-[2-(1-benzylpiperidin-2-yl)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56741664
1-benzyl-3-propylpyrrolidine
CID 12648211
N-[3-(2-ethoxyphenyl)propyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56750060
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazin-3-amine
CID 45228205
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-8-amine
CID 176506217
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
1-benzyl-3-ethylpyrrolidine
CID 12648208
N-(2-morpholin-4-ylethyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
CID 56758389
1-(1-benzylpyrrolidin-3-yl)-N-methylmethanamine
CID 4660832
N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
CID 136948026

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 95219752) is N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is Cc1nc2c(c(NCC[C@@H]3CCN(Cc4ccccc4)C3)n1)CCNC2.
What is the InChIKey of N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is KECYPFWXXQXULQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N5/c1-16-24-20-13-22-10-8-19(20)21(25-16)23-11-7-18-9-12-26(15-18)14-17-5-3-2-4-6-17/h2-6,18,22H,7-15H2,1H3,(H,23,24,25)/t18-/m1/s1.
What are the key properties of N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 351.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 95219752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).