[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C21H28N6O — CID 68622905

IUPAC[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESNCCCNc1nc(Nc2cccc(C(=O)N3CCCC3)c2)ncc1C1CC1
InChIInChI=1S/C21H28N6O/c22-9-4-10-23-19-18(15-7-8-15)14-24-21(26-19)25-17-6-3-5-16(13-17)20(28)27-11-1-2-12-27/h3,5-6,13-15H,1-2,4,7-12,22H2,(H2,23,24,25,26)
InChIKeyCGZKHUFJYJFVMD-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.09
Rot. Bonds8

About [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 68622905) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID68622905
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESNCCCNc1nc(Nc2cccc(C(=O)N3CCCC3)c2)ncc1C1CC1
InChIInChI=1S/C21H28N6O/c22-9-4-10-23-19-18(15-7-8-15)14-24-21(26-19)25-17-6-3-5-16(13-17)20(28)27-11-1-2-12-27/h3,5-6,13-15H,1-2,4,7-12,22H2,(H2,23,24,25,26)
InChIKeyCGZKHUFJYJFVMD-UHFFFAOYSA-N
XLogP3.09
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
CID 68623099
2-[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]acetonitrile
CID 68622170
N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
N-[2-[[2-[3-(piperidine-1-carbonyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081220
4-N-(3-aminopropyl)-2-N-(3H-benzimidazol-5-yl)-5-cyclopropylpyrimidine-2,4-diamine
CID 68622343
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-(1-methylindazol-5-yl)pyrimidine-2,4-diamine
CID 68624563
4-N-(3-aminopropyl)-5-cyclopropyl-2-N-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]pyrimidine-2,4-diamine
CID 68624384
N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225381
N-[3-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
3-[[5-cyclopropyl-2-[3-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]propanamide
CID 68622843
3-[[5-cyclopropyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]propanamide
CID 68624018
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 68623449

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 68622905) is [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is NCCCNc1nc(Nc2cccc(C(=O)N3CCCC3)c2)ncc1C1CC1.
What is the InChIKey of [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is CGZKHUFJYJFVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c22-9-4-10-23-19-18(15-7-8-15)14-24-21(26-19)25-17-6-3-5-16(13-17)20(28)27-11-1-2-12-27/h3,5-6,13-15H,1-2,4,7-12,22H2,(H2,23,24,25,26).
What are the key properties of [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 380.50 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 68622905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).