azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone

C21H27N5O — CID 109313350

IUPACazepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2ccc(N3CCCC3)cc2)n1)N1CCCCCC1
InChIInChI=1S/C21H27N5O/c27-20(26-15-3-1-2-4-16-26)19-11-12-22-21(24-19)23-17-7-9-18(10-8-17)25-13-5-6-14-25/h7-12H,1-6,13-16H2,(H,22,23,24)
InChIKeyROIHUHVVGJTYNL-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.84
Rot. Bonds4

About azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone

azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone (PubChem CID 109313350) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
PubChem CID109313350
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Nameazepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
SMILESO=C(c1ccnc(Nc2ccc(N3CCCC3)cc2)n1)N1CCCCCC1
InChIInChI=1S/C21H27N5O/c27-20(26-15-3-1-2-4-16-26)19-11-12-22-21(24-19)23-17-7-9-18(10-8-17)25-13-5-6-14-25/h7-12H,1-6,13-16H2,(H,22,23,24)
InChIKeyROIHUHVVGJTYNL-UHFFFAOYSA-N
XLogP3.84
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

morpholin-4-yl-[2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109300656
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]methanone
CID 109313354
[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298550
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
azepan-1-yl-[4-(4-pyrrolidin-1-ylanilino)-2-pyridinyl]methanone
CID 109218598
N-cyclohexyl-2-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109298915
[2-(3,5-dichloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298574
N-(2-methylpropyl)-2-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109297037
azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109196821
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
azepan-1-yl-[2-(2,6-difluoroanilino)pyrimidin-4-yl]methanone
CID 109313388
[2-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109298556

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone (CID 109313350) is azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone is O=C(c1ccnc(Nc2ccc(N3CCCC3)cc2)n1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone?
The InChIKey is ROIHUHVVGJTYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c27-20(26-15-3-1-2-4-16-26)19-11-12-22-21(24-19)23-17-7-9-18(10-8-17)25-13-5-6-14-25/h7-12H,1-6,13-16H2,(H,22,23,24).
What are the key properties of azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone?
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109313350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).