1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea

C24H27N7O3 — CID 70818075

IUPAC1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea
SMILESCC1COCCN1c1nc2c(c(-c3ccc(NC(=O)NC4CC4)cc3)n1)CN(C(=O)CC#N)C2
InChIInChI=1S/C24H27N7O3/c1-15-14-34-11-10-31(15)23-28-20-13-30(21(32)8-9-25)12-19(20)22(29-23)16-2-4-17(5-3-16)26-24(33)27-18-6-7-18/h2-5,15,18H,6-8,10-14H2,1H3,(H2,26,27,33)
InChIKeyDGVWNHJXZRMMIP-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.41
Rot. Bonds5

About 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea

1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea (PubChem CID 70818075) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea
PubChem CID70818075
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea
SMILESCC1COCCN1c1nc2c(c(-c3ccc(NC(=O)NC4CC4)cc3)n1)CN(C(=O)CC#N)C2
InChIInChI=1S/C24H27N7O3/c1-15-14-34-11-10-31(15)23-28-20-13-30(21(32)8-9-25)12-19(20)22(29-23)16-2-4-17(5-3-16)26-24(33)27-18-6-7-18/h2-5,15,18H,6-8,10-14H2,1H3,(H2,26,27,33)
InChIKeyDGVWNHJXZRMMIP-UHFFFAOYSA-N
XLogP2.41
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea 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-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
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
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
1-[4-[7-(2-cyanoacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 59239342

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea (CID 70818075) is 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea is CC1COCCN1c1nc2c(c(-c3ccc(NC(=O)NC4CC4)cc3)n1)CN(C(=O)CC#N)C2.
What is the InChIKey of 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea?
The InChIKey is DGVWNHJXZRMMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-15-14-34-11-10-31(15)23-28-20-13-30(21(32)8-9-25)12-19(20)22(29-23)16-2-4-17(5-3-16)26-24(33)27-18-6-7-18/h2-5,15,18H,6-8,10-14H2,1H3,(H2,26,27,33).
What are the key properties of 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea?
1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea has a molecular weight of 461.53 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-cyanoacetyl)-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 70818075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).