[4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

C25H34N6O4 — CID 143435989

IUPAC[4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
SMILESCCN(C=O)c1cnc(N(CC)CC)nc1NC(C=O)Cc1ccc(OC(=O)N2CCCC2)cc1
InChIInChI=1S/C25H34N6O4/c1-4-29(5-2)24-26-16-22(30(6-3)18-33)23(28-24)27-20(17-32)15-19-9-11-21(12-10-19)35-25(34)31-13-7-8-14-31/h9-12,16-18,20H,4-8,13-15H2,1-3H3,(H,26,27,28)
InChIKeyGWMVPWJLKQUORM-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.12
Rot. Bonds12

About [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate

[4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (PubChem CID 143435989) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
PubChem CID143435989
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Name[4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
SMILESCCN(C=O)c1cnc(N(CC)CC)nc1NC(C=O)Cc1ccc(OC(=O)N2CCCC2)cc1
InChIInChI=1S/C25H34N6O4/c1-4-29(5-2)24-26-16-22(30(6-3)18-33)23(28-24)27-20(17-32)15-19-9-11-21(12-10-19)35-25(34)31-13-7-8-14-31/h9-12,16-18,20H,4-8,13-15H2,1-3H3,(H,26,27,28)
InChIKeyGWMVPWJLKQUORM-UHFFFAOYSA-N
XLogP3.12
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2-(diethylamino)-5-[dimethylcarbamoyl(methyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678740
2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-4-[4-(pyrrolidine-1-carbonyloxy)phenyl]butanoic acid;N,N-dimethyl-1-phenylmethanamine
CID 143436091
(2S)-2-[[2-(diethylamino)-5-[ethyl(pyridine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679141
(2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678942
(2S)-2-[[5-[(4-chlorobenzoyl)-ethylamino]-2-(diethylamino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679041
(2S)-2-[[2-(diethylamino)-5-(N-(2,2,2-trifluoroacetyl)anilino)pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678435
[4-[2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 70313321
[4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-[furan-2-yl(hydroxy)methyl]amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 163653215
(2S)-2-[[2-(diethylamino)-5-[N-(3,3,3-trifluoropropanoyl)anilino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 143436052
(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-1-en-2-ylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 143121164
(2S)-2-[[2-(diethylamino)-5-[furan-2-carbonyl(prop-2-ynyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16679231
(2S)-2-[[2-(diethylamino)-5-[(4-fluorophenyl)sulfonyl-prop-2-ynylamino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10077862

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The IUPAC name of [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate (CID 143435989) is [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is CCN(C=O)c1cnc(N(CC)CC)nc1NC(C=O)Cc1ccc(OC(=O)N2CCCC2)cc1.
What is the InChIKey of [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
The InChIKey is GWMVPWJLKQUORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-4-29(5-2)24-26-16-22(30(6-3)18-33)23(28-24)27-20(17-32)15-19-9-11-21(12-10-19)35-25(34)31-13-7-8-14-31/h9-12,16-18,20H,4-8,13-15H2,1-3H3,(H,26,27,28).
What are the key properties of [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate?
[4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 3.12, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-(diethylamino)-5-[ethyl(formyl)amino]pyrimidin-4-yl]amino]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 143435989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).