phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate

C24H25N5O3 — CID 86721728

IUPACphenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1nc2c(c(-c3ccc(NC(=O)Oc4ccccc4)cc3)n1)CNC2
InChIInChI=1S/C24H25N5O3/c1-16-15-31-12-11-29(16)23-27-21-14-25-13-20(21)22(28-23)17-7-9-18(10-8-17)26-24(30)32-19-5-3-2-4-6-19/h2-10,16,25H,11-15H2,1H3,(H,26,30)/t16-/m0/s1
InChIKeyYWLNUWZAWUUJBQ-INIZCTEOSA-N
MW431.50 g/mol
LogP3.58
Rot. Bonds4

About phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate

phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate (PubChem CID 86721728) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate
PubChem CID86721728
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Namephenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1nc2c(c(-c3ccc(NC(=O)Oc4ccccc4)cc3)n1)CNC2
InChIInChI=1S/C24H25N5O3/c1-16-15-31-12-11-29(16)23-27-21-14-25-13-20(21)22(28-23)17-7-9-18(10-8-17)26-24(30)32-19-5-3-2-4-6-19/h2-10,16,25H,11-15H2,1H3,(H,26,30)/t16-/m0/s1
InChIKeyYWLNUWZAWUUJBQ-INIZCTEOSA-N
XLogP3.58
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl N-[4-[2-(3-methylmorpholin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate
CID 77141517
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
phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380129
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-propan-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59380011
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904
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
phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 88855484
1-cyclopropyl-3-[4-[6-cyclopropyl-2-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]phenyl]urea
CID 70818813
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

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate (CID 86721728) is phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate is C[C@H]1COCCN1c1nc2c(c(-c3ccc(NC(=O)Oc4ccccc4)cc3)n1)CNC2.
What is the InChIKey of phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate?
The InChIKey is YWLNUWZAWUUJBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-16-15-31-12-11-29(16)23-27-21-14-25-13-20(21)22(28-23)17-7-9-18(10-8-17)26-24(30)32-19-5-3-2-4-6-19/h2-10,16,25H,11-15H2,1H3,(H,26,30)/t16-/m0/s1.
What are the key properties of phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate?
phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 431.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[2-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 86721728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).