ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C24H29FN6O4 — CID 66678951

IUPACethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)nc(N3CCOC[C@@H]3C)c2C1
InChIInChI=1S/C24H29FN6O4/c1-3-35-24(33)30-11-17-20(12-30)27-21(29-22(17)31-8-9-34-13-14(31)2)15-4-7-19(18(25)10-15)28-23(32)26-16-5-6-16/h4,7,10,14,16H,3,5-6,8-9,11-13H2,1-2H3,(H2,26,28,32)/t14-/m0/s1
InChIKeyCGVVHUFFNTYFJH-AWEZNQCLSA-N
MW484.53 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 66678951) has the molecular formula C24H29FN6O4 and a molecular weight of 484.53 g/mol. Its IUPAC name is ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID66678951
Molecular FormulaC24H29FN6O4
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Nameethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)nc(N3CCOC[C@@H]3C)c2C1
InChIInChI=1S/C24H29FN6O4/c1-3-35-24(33)30-11-17-20(12-30)27-21(29-22(17)31-8-9-34-13-14(31)2)15-4-7-19(18(25)10-15)28-23(32)26-16-5-6-16/h4,7,10,14,16H,3,5-6,8-9,11-13H2,1-2H3,(H2,26,28,32)/t14-/m0/s1
InChIKeyCGVVHUFFNTYFJH-AWEZNQCLSA-N
XLogP3.26
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

Gdc-0349
CID 59239165
(S)-1-(4-(7,7-dimethyl-4-(3-methylmorpholino)-6,6-dioxido-5,7-dihydrothieno(3,4-d)pyrimidin-2-yl)phenyl)-3-ethylurea
CID 71547699
N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
methyl N-(4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}phenyl)carbamate
CID 23645301
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-(4-fluorophenyl)urea
CID 44600956
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-ethylurea
CID 44601112
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-methylurea
CID 44601113
tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 44814560
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]urea
CID 44815590
1-ethyl-3-(4-(4-morpholino-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl)urea
CID 44816299
N-ethyl-2-(4-(3-ethylureido)phenyl)-4-morpholino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxamide
CID 44816464
tert-butyl 2-(4-(3-ethylureido)phenyl)-4-morpholino-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate
CID 46912801

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 66678951) is ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCOC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)c(F)c3)nc(N3CCOC[C@@H]3C)c2C1.
What is the InChIKey of ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is CGVVHUFFNTYFJH-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H29FN6O4/c1-3-35-24(33)30-11-17-20(12-30)27-21(29-22(17)31-8-9-34-13-14(31)2)15-4-7-19(18(25)10-15)28-23(32)26-16-5-6-16/h4,7,10,14,16H,3,5-6,8-9,11-13H2,1-2H3,(H2,26,28,32)/t14-/m0/s1.
What are the key properties of ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 484.53 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclopropylcarbamoylamino)-3-fluorophenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66678951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).