N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C22H29N7O3 — CID 44816464

IUPACN-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)NCC)C3)cc1
InChIInChI=1S/C22H29N7O3/c1-3-23-21(30)25-16-7-5-15(6-8-16)19-26-18-14-29(22(31)24-4-2)13-17(18)20(27-19)28-9-11-32-12-10-28/h5-8H,3-4,9-14H2,1-2H3,(H,24,31)(H2,23,25,30)
InChIKeyDGSJRYABRBQXGS-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.17
Rot. Bonds5

About N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 44816464) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID44816464
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC NameN-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)NCC)C3)cc1
InChIInChI=1S/C22H29N7O3/c1-3-23-21(30)25-16-7-5-15(6-8-16)19-26-18-14-29(22(31)24-4-2)13-17(18)20(27-19)28-9-11-32-12-10-28/h5-8H,3-4,9-14H2,1-2H3,(H,24,31)(H2,23,25,30)
InChIKeyDGSJRYABRBQXGS-UHFFFAOYSA-N
XLogP2.17
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 44816464) is N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(=O)NCC)C3)cc1.
What is the InChIKey of N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is DGSJRYABRBQXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-3-23-21(30)25-16-7-5-15(6-8-16)19-26-18-14-29(22(31)24-4-2)13-17(18)20(27-19)28-9-11-32-12-10-28/h5-8H,3-4,9-14H2,1-2H3,(H,24,31)(H2,23,25,30).
What are the key properties of N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-(ethylcarbamoylamino)phenyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 44816464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).