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

C23H26N6O3 — CID 163581756

IUPAC1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESC=C1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CN(C(C)=O)C2
InChIInChI=1S/C23H26N6O3/c1-14-13-32-10-9-29(14)22-19-11-28(15(2)30)12-20(19)26-21(27-22)16-3-5-17(6-4-16)24-23(31)25-18-7-8-18/h3-6,18H,1,7-13H2,2H3,(H2,24,25,31)
InChIKeyGIDCYTFTTCPYJB-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.64
Rot. Bonds4

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

1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (PubChem CID 163581756) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
PubChem CID163581756
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea
SMILESC=C1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CN(C(C)=O)C2
InChIInChI=1S/C23H26N6O3/c1-14-13-32-10-9-29(14)22-19-11-28(15(2)30)12-20(19)26-21(27-22)16-3-5-17(6-4-16)24-23(31)25-18-7-8-18/h3-6,18H,1,7-13H2,2H3,(H2,24,25,31)
InChIKeyGIDCYTFTTCPYJB-UHFFFAOYSA-N
XLogP2.64
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
1-cyclopropyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239107
tert-butyl 2-[4-(cyclobutylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;ethane
CID 143935901
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-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 46912975
1-cyclopropyl-3-[4-[4-(3-methylmorpholin-4-yl)-6-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 66688516
1-[4-(6-acetyl-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)phenyl]-3-ethylurea
CID 143936129
1-cyclobutyl-3-[4-[4-(3-methylmorpholin-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]phenyl]urea
CID 77453133
1-cyclobutyl-3-[4-(4-morpholin-4-yl-7-pyrimidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl)phenyl]urea
CID 59239364
1-cyclobutyl-3-[4-[7-(2-hydroxy-2-methylpropanoyl)-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 67276045
1-cyclopropyl-3-[4-[5-methyl-4-(3-methylmorpholin-4-yl)-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 78107357
1-cyclopropyl-3-[4-[7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 71547865

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The IUPAC name of 1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea (CID 163581756) is 1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is C=C1COCCN1c1nc(-c2ccc(NC(=O)NC3CC3)cc2)nc2c1CN(C(C)=O)C2.
What is the InChIKey of 1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
The InChIKey is GIDCYTFTTCPYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-14-13-32-10-9-29(14)22-19-11-28(15(2)30)12-20(19)26-21(27-22)16-3-5-17(6-4-16)24-23(31)25-18-7-8-18/h3-6,18H,1,7-13H2,2H3,(H2,24,25,31).
What are the key properties of 1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea?
1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea has a molecular weight of 434.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-acetyl-4-(3-methylidenemorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 163581756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).