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

C30H37ClN6O4 — CID 147302071

IUPAC2-[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
SMILESCCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4=C(CN(C(=O)N(C)C)C4)C3)n2)c1
InChIInChI=1S/C30H37ClN6O4/c1-7-8-22(38)16-40-23-9-10-25(31)24(11-23)28-32-27(26-18(3)34-41-19(26)4)17(2)29(33-28)36-12-20-14-37(15-21(20)13-36)30(39)35(5)6/h9-11,22,38H,7-8,12-16H2,1-6H3/t22-/m1/s1
InChIKeyCWHCREJGCXYDHX-JOCHJYFZSA-N
MW581.12 g/mol
LogP5.03
Rot. Bonds8

About 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

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 (PubChem CID 147302071) has the molecular formula C30H37ClN6O4 and a molecular weight of 581.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID147302071
Molecular FormulaC30H37ClN6O4
Molecular Weight581.12 g/mol
Exact Mass580.26
IUPAC Name2-[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
SMILESCCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4=C(CN(C(=O)N(C)C)C4)C3)n2)c1
InChIInChI=1S/C30H37ClN6O4/c1-7-8-22(38)16-40-23-9-10-25(31)24(11-23)28-32-27(26-18(3)34-41-19(26)4)17(2)29(33-28)36-12-20-14-37(15-21(20)13-36)30(39)35(5)6/h9-11,22,38H,7-8,12-16H2,1-6H3/t22-/m1/s1
InChIKeyCWHCREJGCXYDHX-JOCHJYFZSA-N
XLogP5.03
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.12
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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-(1,2,3-trimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-1-ium-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
CID 159779556
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
CID 159265231
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[1-(oxetan-3-yl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]pyrimidin-2-yl]phenoxy]pentan-2-ol
CID 158472667
(2R)-1-[4-chloro-3-[4-(7-cyclopropyl-2,7-diazaspiro[3.5]nonan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]pentan-2-ol
CID 159631215
(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]phenoxy]pentan-2-ol
CID 158779268
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
(2R)-1-amino-3-[3-[4-(3-bromo-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]-4-chlorophenoxy]propan-2-ol
CID 118974472
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
(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
2-[6-(2-amino-4-oxopent-2-en-3-yl)-2-[2-chloro-5-[(2R)-2-hydroxypentoxy]phenyl]-5-methylpyrimidin-4-yl]-N,N-dimethyl-2,7-diazaspiro[3.4]octane-7-carboxamide
CID 153192247
(2R)-1-[4-chloro-3-[4-(2,7-diazaspiro[3.4]octan-2-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 142729626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4=C(CN(C(=O)N(C)C)C4)C3)n2)c1.
What is the InChIKey of 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?
The InChIKey is CWHCREJGCXYDHX-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H37ClN6O4/c1-7-8-22(38)16-40-23-9-10-25(31)24(11-23)28-32-27(26-18(3)34-41-19(26)4)17(2)29(33-28)36-12-20-14-37(15-21(20)13-36)30(39)35(5)6/h9-11,22,38H,7-8,12-16H2,1-6H3/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 581.12 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147302071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).