N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C21H35N5O2 — CID 122643220

IUPACN-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)NCC1CCCCC1
InChIInChI=1S/C21H35N5O2/c1-21(2)17-13-22-19(24-16-8-10-28-11-9-16)25-18(17)14-26(21)20(27)23-12-15-6-4-3-5-7-15/h13,15-16,18H,3-12,14H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyKXUPDSNQHWYSPK-UHFFFAOYSA-N
MW389.54 g/mol
LogP2.35
Rot. Bonds3

About N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122643220) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122643220
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC NameN-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)NCC1CCCCC1
InChIInChI=1S/C21H35N5O2/c1-21(2)17-13-22-19(24-16-8-10-28-11-9-16)25-18(17)14-26(21)20(27)23-12-15-6-4-3-5-7-15/h13,15-16,18H,3-12,14H2,1-2H3,(H,23,27)(H2,22,24,25)
InChIKeyKXUPDSNQHWYSPK-UHFFFAOYSA-N
XLogP2.35
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122643220) is N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)C2=CNC(NC3CCOCC3)=NC2CN1C(=O)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is KXUPDSNQHWYSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-21(2)17-13-22-19(24-16-8-10-28-11-9-16)25-18(17)14-26(21)20(27)23-12-15-6-4-3-5-7-15/h13,15-16,18H,3-12,14H2,1-2H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 389.54 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-5,5-dimethyl-2-(oxan-4-ylamino)-7,7a-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122643220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).