1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea

C25H32N6O4 — CID 66559096

IUPAC1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
SMILESCOCCC(=O)N1Cc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC4CC4)cc3)c2C1
InChIInChI=1S/C25H32N6O4/c1-16-15-35-12-10-31(16)24-28-21-14-30(22(32)9-11-34-2)13-20(21)23(29-24)17-3-5-18(6-4-17)26-25(33)27-19-7-8-19/h3-6,16,19H,7-15H2,1-2H3,(H2,26,27,33)/t16-/m0/s1
InChIKeyIWYZKYJJXIFSBZ-INIZCTEOSA-N
MW480.57 g/mol
LogP2.53
Rot. Bonds7

About 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea

1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea (PubChem CID 66559096) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
PubChem CID66559096
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
SMILESCOCCC(=O)N1Cc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC4CC4)cc3)c2C1
InChIInChI=1S/C25H32N6O4/c1-16-15-35-12-10-31(16)24-28-21-14-30(22(32)9-11-34-2)13-20(21)23(29-24)17-3-5-18(6-4-17)26-25(33)27-19-7-8-19/h3-6,16,19H,7-15H2,1-2H3,(H2,26,27,33)/t16-/m0/s1
InChIKeyIWYZKYJJXIFSBZ-INIZCTEOSA-N
XLogP2.53
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea with MolForge

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Related Compounds

1-cyclopropyl-3-[4-[6-[3-(dimethylamino)propanoyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559007
1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea
CID 70818075
1-cyclopropyl-3-[4-[6-cyclopropyl-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 70818813
1-cyclopropyl-3-[4-[2-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559012
1-[4-[6-[3-(carbamoylamino)propanoyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
CID 66687922
tert-butyl 4-[4-[[(3S)-3-methylmorpholine-4-carbonyl]amino]phenyl]-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 90198907
tert-butyl 4-[4-[(3-methylmorpholine-4-carbonyl)amino]phenyl]-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 90198908
2-[4-(cyclopropylcarbamoylamino)phenyl]-N-(2-methoxyethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidine-4-carboxamide
CID 57462689
1-(1-hydroxypropan-2-yl)-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66558074
1-(2-hydroxyethyl)-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 66559181
1-cyclopropyl-3-[4-[2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]phenyl]urea
CID 53380860
1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-(2-methylpropanoyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912799

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
The IUPAC name of 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea (CID 66559096) is 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea is COCCC(=O)N1Cc2nc(N3CCOC[C@@H]3C)nc(-c3ccc(NC(=O)NC4CC4)cc3)c2C1.
What is the InChIKey of 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
The InChIKey is IWYZKYJJXIFSBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-16-15-35-12-10-31(16)24-28-21-14-30(22(32)9-11-34-2)13-20(21)23(29-24)17-3-5-18(6-4-17)26-25(33)27-19-7-8-19/h3-6,16,19H,7-15H2,1-2H3,(H2,26,27,33)/t16-/m0/s1.
What are the key properties of 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea?
1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea has a molecular weight of 480.57 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[6-(3-methoxypropanoyl)-2-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea is sourced from PubChem (CID 66559096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).