N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine

C26H37N5O — CID 166732176

IUPACN-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESCC1CN(c2nc3c(c(Nc4ccc(C5CCCCC5)cc4)n2)CN(C(C)C)C3)CCO1
InChIInChI=1S/C26H37N5O/c1-18(2)31-16-23-24(17-31)28-26(30-13-14-32-19(3)15-30)29-25(23)27-22-11-9-21(10-12-22)20-7-5-4-6-8-20/h9-12,18-20H,4-8,13-17H2,1-3H3,(H,27,28,29)
InChIKeyQTTCRWWTBMFMQF-UHFFFAOYSA-N
MW435.62 g/mol
LogP5.22
Rot. Bonds5

About N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine

N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 166732176) has the molecular formula C26H37N5O and a molecular weight of 435.62 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID166732176
Molecular FormulaC26H37N5O
Molecular Weight435.62 g/mol
Exact Mass435.30
IUPAC NameN-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESCC1CN(c2nc3c(c(Nc4ccc(C5CCCCC5)cc4)n2)CN(C(C)C)C3)CCO1
InChIInChI=1S/C26H37N5O/c1-18(2)31-16-23-24(17-31)28-26(30-13-14-32-19(3)15-30)29-25(23)27-22-11-9-21(10-12-22)20-7-5-4-6-8-20/h9-12,18-20H,4-8,13-17H2,1-3H3,(H,27,28,29)
InChIKeyQTTCRWWTBMFMQF-UHFFFAOYSA-N
XLogP5.22
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.62
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine (CID 166732176) is N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine is CC1CN(c2nc3c(c(Nc4ccc(C5CCCCC5)cc4)n2)CN(C(C)C)C3)CCO1.
What is the InChIKey of N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QTTCRWWTBMFMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O/c1-18(2)31-16-23-24(17-31)28-26(30-13-14-32-19(3)15-30)29-25(23)27-22-11-9-21(10-12-22)20-7-5-4-6-8-20/h9-12,18-20H,4-8,13-17H2,1-3H3,(H,27,28,29).
What are the key properties of N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine?
N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 435.62 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-2-(2-methylmorpholin-4-yl)-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 166732176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).