4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine

C21H29N5 — CID 66903517

IUPAC4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
SMILESc1ccc(CN2CC[C@@H](Nc3nccc(N4CCCCCC4)n3)C2)cc1
InChIInChI=1S/C21H29N5/c1-2-7-14-26(13-6-1)20-10-12-22-21(24-20)23-19-11-15-25(17-19)16-18-8-4-3-5-9-18/h3-5,8-10,12,19H,1-2,6-7,11,13-17H2,(H,22,23,24)/t19-/m1/s1
InChIKeyITQKQTAFSZRQTM-LJQANCHMSA-N
MW351.50 g/mol
LogP3.54
Rot. Bonds5

About 4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine

4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine (PubChem CID 66903517) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
PubChem CID66903517
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine
SMILESc1ccc(CN2CC[C@@H](Nc3nccc(N4CCCCCC4)n3)C2)cc1
InChIInChI=1S/C21H29N5/c1-2-7-14-26(13-6-1)20-10-12-22-21(24-20)23-19-11-15-25(17-19)16-18-8-4-3-5-9-18/h3-5,8-10,12,19H,1-2,6-7,11,13-17H2,(H,22,23,24)/t19-/m1/s1
InChIKeyITQKQTAFSZRQTM-LJQANCHMSA-N
XLogP3.54
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(azepan-1-yl)pyrimidin-2-yl]-1-(1-benzyl-3-methylpiperidin-4-yl)azepan-3-amine
CID 66904103
3-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086371
4-(azepan-1-yl)-N-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086216
[4-[[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenyl]boronic acid
CID 23086415
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182
4-(4-benzylpiperazin-1-yl)-N-cyclopropylpyrimidin-2-amine
CID 112882378
4-(azepan-1-yl)-N-[1-(naphthalen-1-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 23086015
3-[[4-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methyl]phenol
CID 23086074
4-(azepan-1-yl)-N-[1-[[3,4-bis(phenylmethoxy)phenyl]methyl]piperidin-4-yl]pyrimidin-2-amine
CID 66902816
4-(azepan-1-yl)-N-[1-[(4-tert-butylphenyl)methyl]azetidin-3-yl]pyrimidin-2-amine
CID 66904697
4-(azepan-1-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]pyrimidin-2-amine
CID 66903863
4-(azepan-1-yl)-N-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]pyrimidin-2-amine
CID 23086418

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine (CID 66903517) is 4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine is c1ccc(CN2CC[C@@H](Nc3nccc(N4CCCCCC4)n3)C2)cc1.
What is the InChIKey of 4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine?
The InChIKey is ITQKQTAFSZRQTM-LJQANCHMSA-N. The full InChI is InChI=1S/C21H29N5/c1-2-7-14-26(13-6-1)20-10-12-22-21(24-20)23-19-11-15-25(17-19)16-18-8-4-3-5-9-18/h3-5,8-10,12,19H,1-2,6-7,11,13-17H2,(H,22,23,24)/t19-/m1/s1.
What are the key properties of 4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine?
4-(azepan-1-yl)-N-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine has a molecular weight of 351.50 g/mol, XLogP of 3.54, 5 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-[(3R)-1-benzylpyrrolidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66903517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).