methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C27H33BrClN7O4 — CID 147744052

IUPACmethyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESC/N=C(\C(Br)=CN)c1nc(-c2cc(OC[C@H](O)CNC)ccc2Cl)nc(N2CC3=C(CN(C(=O)OC)C3)C2)c1C
InChIInChI=1S/C27H33BrClN7O4/c1-15-23(24(32-3)21(28)8-30)33-25(20-7-19(5-6-22(20)29)40-14-18(37)9-31-2)34-26(15)35-10-16-12-36(27(38)39-4)13-17(16)11-35/h5-8,18,31,37H,9-14,30H2,1-4H3/b21-8?,32-24+/t18-/m1/s1
InChIKeyNFWWALBYVHTLJO-LWQYUCGVSA-N
MW634.96 g/mol
LogP2.88
Rot. Bonds9

About methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate

methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 147744052) has the molecular formula C27H33BrClN7O4 and a molecular weight of 634.96 g/mol. Its IUPAC name is methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID147744052
Molecular FormulaC27H33BrClN7O4
Molecular Weight634.96 g/mol
Exact Mass633.15
IUPAC Namemethyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESC/N=C(\C(Br)=CN)c1nc(-c2cc(OC[C@H](O)CNC)ccc2Cl)nc(N2CC3=C(CN(C(=O)OC)C3)C2)c1C
InChIInChI=1S/C27H33BrClN7O4/c1-15-23(24(32-3)21(28)8-30)33-25(20-7-19(5-6-22(20)29)40-14-18(37)9-31-2)34-26(15)35-10-16-12-36(27(38)39-4)13-17(16)11-35/h5-8,18,31,37H,9-14,30H2,1-4H3/b21-8?,32-24+/t18-/m1/s1
InChIKeyNFWWALBYVHTLJO-LWQYUCGVSA-N
XLogP2.88
TPSA138.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.96
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(2R)-1-[3-[4-[C-(2-amino-1-chloroethenyl)-N-methylcarbonimidoyl]-6-(2-cyclopropyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]-3-(methylamino)propan-2-ol
CID 147389607
4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-propan-2-yloxypiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one
CID 163936555
4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(4-methylsulfonylpiperidin-1-yl)pyrimidin-4-yl]pent-3-en-2-one
CID 149325429
1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123582905
4-amino-3-[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-5-methylpyrimidin-4-yl]pent-3-en-2-one
CID 163711867
6-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
CID 123378659
2-[2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-N,N-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 147302071
4-amino-3-[6-[3-(azetidine-1-carbonyl)-3-methylazetidin-1-yl]-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]pent-3-en-2-one
CID 159694510
methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate
CID 147724240
1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methylsulfanyl-2,7-diazaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 144708014
(2R)-1-[4-chloro-3-[4-[2-(2,2-difluoroethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
CID 158584697
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881401

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 147744052) is methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is C/N=C(\C(Br)=CN)c1nc(-c2cc(OC[C@H](O)CNC)ccc2Cl)nc(N2CC3=C(CN(C(=O)OC)C3)C2)c1C.
What is the InChIKey of methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is NFWWALBYVHTLJO-LWQYUCGVSA-N. The full InChI is InChI=1S/C27H33BrClN7O4/c1-15-23(24(32-3)21(28)8-30)33-25(20-7-19(5-6-22(20)29)40-14-18(37)9-31-2)34-26(15)35-10-16-12-36(27(38)39-4)13-17(16)11-35/h5-8,18,31,37H,9-14,30H2,1-4H3/b21-8?,32-24+/t18-/m1/s1.
What are the key properties of methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 634.96 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[C-(2-amino-1-bromoethenyl)-N-methylcarbonimidoyl]-2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 147744052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).