N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine

C29H44N6 — CID 66904103

IUPACN-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine
SMILESCC1CN(Cc2ccccc2)CCC1N1CCCCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C29H44N6/c1-24-21-33(22-25-11-5-4-6-12-25)20-15-27(24)35-19-10-7-13-26(23-35)31-29-30-16-14-28(32-29)34-17-8-2-3-9-18-34/h4-6,11-12,14,16,24,26-27H,2-3,7-10,13,15,17-23H2,1H3,(H,30,31,32)
InChIKeyXRFFUNNMAUJPIW-UHFFFAOYSA-N
MW476.71 g/mol
LogP5.03
Rot. Bonds6

About N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine

N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine (PubChem CID 66904103) has the molecular formula C29H44N6 and a molecular weight of 476.71 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine
PubChem CID66904103
Molecular FormulaC29H44N6
Molecular Weight476.71 g/mol
Exact Mass476.36
IUPAC NameN-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine
SMILESCC1CN(Cc2ccccc2)CCC1N1CCCCC(Nc2nccc(N3CCCCCC3)n2)C1
InChIInChI=1S/C29H44N6/c1-24-21-33(22-25-11-5-4-6-12-25)20-15-27(24)35-19-10-7-13-26(23-35)31-29-30-16-14-28(32-29)34-17-8-2-3-9-18-34/h4-6,11-12,14,16,24,26-27H,2-3,7-10,13,15,17-23H2,1H3,(H,30,31,32)
InChIKeyXRFFUNNMAUJPIW-UHFFFAOYSA-N
XLogP5.03
TPSA47.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
CID 66903517
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cycloheptylazepan-3-amine
CID 66904387
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-cyclopentylazepan-3-amine
CID 66903248
4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567
[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
CID 23086415
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086371
4-(4-benzylpiperazin-1-yl)-N-cyclopropylpyrimidin-2-amine
CID 112882378
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
CID 66904117
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182
4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904697
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 66904486

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine?
The IUPAC name of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine (CID 66904103) is N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine.
What is the SMILES notation for N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine?
The canonical SMILES for N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine is CC1CN(Cc2ccccc2)CCC1N1CCCCC(Nc2nccc(N3CCCCCC3)n2)C1.
What is the InChIKey of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine?
The InChIKey is XRFFUNNMAUJPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6/c1-24-21-33(22-25-11-5-4-6-12-25)20-15-27(24)35-19-10-7-13-26(23-35)31-29-30-16-14-28(32-29)34-17-8-2-3-9-18-34/h4-6,11-12,14,16,24,26-27H,2-3,7-10,13,15,17-23H2,1H3,(H,30,31,32).
What are the key properties of N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine?
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine has a molecular weight of 476.71 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine is sourced from PubChem (CID 66904103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).