(2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

C27H32N10O4 — CID 166626608

IUPAC(2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cnc(Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)nc1
InChIInChI=1S/C27H32N10O4/c28-22(38)21-2-1-7-37(21)24(39)19-16-29-25(30-17-19)31-20-5-3-18(4-6-20)23-32-26(35-8-12-40-13-9-35)34-27(33-23)36-10-14-41-15-11-36/h3-6,16-17,21H,1-2,7-15H2,(H2,28,38)(H,29,30,31)/t21-/m0/s1
InChIKeyKVUFMEHLPKPZNR-NRFANRHFSA-N
MW560.62 g/mol
LogP0.84
Rot. Bonds7

About (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

(2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 166626608) has the molecular formula C27H32N10O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
PubChem CID166626608
Molecular FormulaC27H32N10O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Name(2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)c1cnc(Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)nc1
InChIInChI=1S/C27H32N10O4/c28-22(38)21-2-1-7-37(21)24(39)19-16-29-25(30-17-19)31-20-5-3-18(4-6-20)23-32-26(35-8-12-40-13-9-35)34-27(33-23)36-10-14-41-15-11-36/h3-6,16-17,21H,1-2,7-15H2,(H2,28,38)(H,29,30,31)/t21-/m0/s1
InChIKeyKVUFMEHLPKPZNR-NRFANRHFSA-N
XLogP0.84
TPSA164.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-(4-(3-Oxa-8-azabicyclo(3.2.1)octan-8-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46947264
XL019
CID 57990869
(2r)-N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]pyrrolidine-2-Carboxamide
CID 57991377
N-Ethyl-N'-(4-(4-((3S)-3-methylmorpholin-4-yl)-7-(pyrimidin-2-yl)-5,6,7,8-tetrahydropyrido(3,4-d)pyrimidin-2-yl)phenyl)urea
CID 59239114
1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
1-(4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)phenyl)-3-(4-(4-(pyrrolidin-1-yl)piperidine-1-carbonyl)phenyl)urea
CID 44516635
1-[4-(7-Ethyl-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)phenyl]-3-[4-(piperazin-1-ylcarbonyl)phenyl]urea
CID 44600166
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-3-yl)urea
CID 46884549
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46884583
(2R)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 57990969
2-[[4-[5,6,7,8-Tetrahydro-4-[(3S)-3-methyl-4-morpholinyl]-7-(2-pyrimidinyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]amino]-4(3H)-pyrimidinone
CID 59239300
4-[4-(morpholine-4-carbonyl)anilino]-2-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 118043323

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide (CID 166626608) is (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)c1cnc(Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)nc1.
What is the InChIKey of (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is KVUFMEHLPKPZNR-NRFANRHFSA-N. The full InChI is InChI=1S/C27H32N10O4/c28-22(38)21-2-1-7-37(21)24(39)19-16-29-25(30-17-19)31-20-5-3-18(4-6-20)23-32-26(35-8-12-40-13-9-35)34-27(33-23)36-10-14-41-15-11-36/h3-6,16-17,21H,1-2,7-15H2,(H2,28,38)(H,29,30,31)/t21-/m0/s1.
What are the key properties of (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 560.62 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)anilino]pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166626608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).