4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine

C28H43N5 — CID 66903616

IUPAC4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILESCC(Cc1ccc(C(C)C)cc1)CN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C28H43N5/c1-22(2)25-12-10-24(11-13-25)19-23(3)21-33-18-8-9-26(33)20-30-28-29-15-14-27(31-28)32-16-6-4-5-7-17-32/h10-15,22-23,26H,4-9,16-21H2,1-3H3,(H,29,30,31)
InChIKeyWHOPHSOAAQHEAX-UHFFFAOYSA-N
MW449.69 g/mol
LogP5.74
Rot. Bonds9

About 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine (PubChem CID 66903616) has the molecular formula C28H43N5 and a molecular weight of 449.69 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
PubChem CID66903616
Molecular FormulaC28H43N5
Molecular Weight449.69 g/mol
Exact Mass449.35
IUPAC Name4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILESCC(Cc1ccc(C(C)C)cc1)CN1CCCC1CNc1nccc(N2CCCCCC2)n1
InChIInChI=1S/C28H43N5/c1-22(2)25-12-10-24(11-13-25)19-23(3)21-33-18-8-9-26(33)20-30-28-29-15-14-27(31-28)32-16-6-4-5-7-17-32/h10-15,22-23,26H,4-9,16-21H2,1-3H3,(H,29,30,31)
InChIKeyWHOPHSOAAQHEAX-UHFFFAOYSA-N
XLogP5.74
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(azepan-1-yl)-N-[[1-(2-ethylbutyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903067
4-(azepan-1-yl)-N-[(1-propylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
CID 66903623
4-(azepan-1-yl)-N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903722
[4-[[2-[[[4-(azepan-1-yl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]methyl]phenyl]-methylborinic acid
CID 142906393
4-(azepan-1-yl)-N-[(1-hexylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
CID 66904014
4-(azepan-1-yl)-N-[[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903399
4-(azepan-1-yl)-N-[[1-[[4-(4-methylpent-2-enyl)cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine
CID 66903315
N-(2-methylpropyl)-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 112883334
N-propan-2-yl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 70943141
4-(azepan-1-yl)-N-butan-2-ylpyrimidin-2-amine
CID 112883747
4-(azepan-1-yl)-N-(pyrrolidin-2-ylmethyl)pyrimidin-2-amine
CID 66908167
N-ethyl-4-(4-propan-2-ylazepan-1-yl)pyrimidin-2-amine
CID 80836906

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine (CID 66903616) is 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine is CC(Cc1ccc(C(C)C)cc1)CN1CCCC1CNc1nccc(N2CCCCCC2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The InChIKey is WHOPHSOAAQHEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5/c1-22(2)25-12-10-24(11-13-25)19-23(3)21-33-18-8-9-26(33)20-30-28-29-15-14-27(31-28)32-16-6-4-5-7-17-32/h10-15,22-23,26H,4-9,16-21H2,1-3H3,(H,29,30,31).
What are the key properties of 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 449.69 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[[1-[2-methyl-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 66903616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).