1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one

C29H35N7O2 — CID 58274395

IUPAC1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one
SMILESCCN(CC)CCCC(=O)c1cc(NC2=NCC(C3CC3)=C2)nc(NCc2cc(-c3ccccc3)no2)n1
InChIInChI=1S/C29H35N7O2/c1-3-36(4-2)14-8-11-26(37)25-17-28(33-27-15-22(18-30-27)20-12-13-20)34-29(32-25)31-19-23-16-24(35-38-23)21-9-6-5-7-10-21/h5-7,9-10,15-17,20H,3-4,8,11-14,18-19H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyGELIAMOHIVFHBU-UHFFFAOYSA-N
MW513.65 g/mol
LogP5.21
Rot. Bonds13

About 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one

1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one (PubChem CID 58274395) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one.

Molecular Properties

Compound Name1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one
PubChem CID58274395
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one
SMILESCCN(CC)CCCC(=O)c1cc(NC2=NCC(C3CC3)=C2)nc(NCc2cc(-c3ccccc3)no2)n1
InChIInChI=1S/C29H35N7O2/c1-3-36(4-2)14-8-11-26(37)25-17-28(33-27-15-22(18-30-27)20-12-13-20)34-29(32-25)31-19-23-16-24(35-38-23)21-9-6-5-7-10-21/h5-7,9-10,15-17,20H,3-4,8,11-14,18-19H2,1-2H3,(H2,30,31,32,33,34)
InChIKeyGELIAMOHIVFHBU-UHFFFAOYSA-N
XLogP5.21
TPSA108.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one with MolForge

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Related Compounds

6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4,6-triamine
CID 58274283
4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
CID 58274348
4-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-methyl-2-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 58274479
6-N-[3-(diethylamino)propyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(5-propan-2-yl-1H-pyrazol-3-yl)pyrimidine-2,4,6-triamine
CID 59757877
6-morpholin-4-yl-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-4-N-(3-propan-2-yl-2H-pyrrol-5-yl)pyrimidine-2,4-diamine
CID 58274343
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4,6-triamine
CID 59758110
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpiperidin-4-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 59758090
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-(1-methylpyrrolidin-3-yl)oxy-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
CID 59758036
N-tert-butyl-2-[ethyl-[(3-phenyl-1,2-oxazol-5-yl)methyl]amino]acetamide
CID 51291858
4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-6-N-(2-piperidin-1-ylethyl)pyrimidine-2,4,6-triamine
CID 59757969
4-(3-phenyl-1,2-oxazol-5-yl)butanoic acid
CID 102036434
2-N-[[3-(2-bromophenyl)-1,2-oxazol-5-yl]methyl]-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methylpyrimidine-2,4-diamine
CID 59758180

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one?
The IUPAC name of 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one (CID 58274395) is 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one.
What is the SMILES notation for 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one?
The canonical SMILES for 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one is CCN(CC)CCCC(=O)c1cc(NC2=NCC(C3CC3)=C2)nc(NCc2cc(-c3ccccc3)no2)n1.
What is the InChIKey of 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one?
The InChIKey is GELIAMOHIVFHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-3-36(4-2)14-8-11-26(37)25-17-28(33-27-15-22(18-30-27)20-12-13-20)34-29(32-25)31-19-23-16-24(35-38-23)21-9-6-5-7-10-21/h5-7,9-10,15-17,20H,3-4,8,11-14,18-19H2,1-2H3,(H2,30,31,32,33,34).
What are the key properties of 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one?
1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one has a molecular weight of 513.65 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]pyrimidin-4-yl]-4-(diethylamino)butan-1-one is sourced from PubChem (CID 58274395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).