4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine

C22H37N5 — CID 66904117

IUPAC4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(NC2CCN(C3CCCCCCC3)C2)n1
InChIInChI=1S/C22H37N5/c1-2-6-10-20(11-7-3-1)27-17-13-19(18-27)24-22-23-14-12-21(25-22)26-15-8-4-5-9-16-26/h12,14,19-20H,1-11,13,15-18H2,(H,23,24,25)
InChIKeyULQNPYBCBLXZBF-UHFFFAOYSA-N
MW371.57 g/mol
LogP4.46
Rot. Bonds4

About 4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine

4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine (PubChem CID 66904117) has the molecular formula C22H37N5 and a molecular weight of 371.57 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
PubChem CID66904117
Molecular FormulaC22H37N5
Molecular Weight371.57 g/mol
Exact Mass371.30
IUPAC Name4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine
SMILESc1cc(N2CCCCCC2)nc(NC2CCN(C3CCCCCCC3)C2)n1
InChIInChI=1S/C22H37N5/c1-2-6-10-20(11-7-3-1)27-17-13-19(18-27)24-22-23-14-12-21(25-22)26-15-8-4-5-9-16-26/h12,14,19-20H,1-11,13,15-18H2,(H,23,24,25)
InChIKeyULQNPYBCBLXZBF-UHFFFAOYSA-N
XLogP4.46
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(1-propan-2-ylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66904612
N-[1-(4-aminocyclohexyl)piperidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
CID 66904457
4-(azepan-1-yl)-N-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-2-amine
CID 10428560
[4-[(3S)-3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]cyclohexyl]-cyclohexylmethanone
CID 66904075
N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-propylpiperidin-4-yl)azepan-3-amine
CID 66903567
4-(azepan-1-yl)-N-[1-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903453
4-(azepan-1-yl)-N-[1-[1-(benzenesulfonyl)piperidin-3-yl]pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903290
4-(azepan-1-yl)-N-[1-(thiolan-3-yl)piperidin-3-yl]pyrimidin-2-amine
CID 66904297
[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-cyclopropylmethanone
CID 66903611
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
CID 66903973

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine (CID 66904117) is 4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine is c1cc(N2CCCCCC2)nc(NC2CCN(C3CCCCCCC3)C2)n1.
What is the InChIKey of 4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine?
The InChIKey is ULQNPYBCBLXZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5/c1-2-6-10-20(11-7-3-1)27-17-13-19(18-27)24-22-23-14-12-21(25-22)26-15-8-4-5-9-16-26/h12,14,19-20H,1-11,13,15-18H2,(H,23,24,25).
What are the key properties of 4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine?
4-(azepan-1-yl)-N-(1-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine has a molecular weight of 371.57 g/mol, XLogP of 4.46, 4 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-cyclooctylpyrrolidin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 66904117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).