4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C21H26ClN5O2 — CID 140689568

IUPAC4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1c2c(nc(NC3CCOCC3)nc2[C@H](C)c2cccc(Cl)c2)CN1C(N)=O
InChIInChI=1S/C21H26ClN5O2/c1-12(14-4-3-5-15(22)10-14)19-18-13(2)27(20(23)28)11-17(18)25-21(26-19)24-16-6-8-29-9-7-16/h3-5,10,12-13,16H,6-9,11H2,1-2H3,(H2,23,28)(H,24,25,26)/t12-,13?/m1/s1
InChIKeySJKCXCQFTNKQTK-PZORYLMUSA-N
MW415.93 g/mol
LogP3.83
Rot. Bonds4

About 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 140689568) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID140689568
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1c2c(nc(NC3CCOCC3)nc2[C@H](C)c2cccc(Cl)c2)CN1C(N)=O
InChIInChI=1S/C21H26ClN5O2/c1-12(14-4-3-5-15(22)10-14)19-18-13(2)27(20(23)28)11-17(18)25-21(26-19)24-16-6-8-29-9-7-16/h3-5,10,12-13,16H,6-9,11H2,1-2H3,(H2,23,28)(H,24,25,26)/t12-,13?/m1/s1
InChIKeySJKCXCQFTNKQTK-PZORYLMUSA-N
XLogP3.83
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 140689568) is 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1c2c(nc(NC3CCOCC3)nc2[C@H](C)c2cccc(Cl)c2)CN1C(N)=O.
What is the InChIKey of 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is SJKCXCQFTNKQTK-PZORYLMUSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-12(14-4-3-5-15(22)10-14)19-18-13(2)27(20(23)28)11-17(18)25-21(26-19)24-16-6-8-29-9-7-16/h3-5,10,12-13,16H,6-9,11H2,1-2H3,(H2,23,28)(H,24,25,26)/t12-,13?/m1/s1.
What are the key properties of 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 415.93 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(3-chlorophenyl)ethyl]-5-methyl-2-(oxan-4-ylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 140689568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).