2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol

C26H31N5O2 — CID 90759394

IUPAC2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
SMILESCOCCNc1nc(NC(c2ccccc2)c2ccc(C)cc2)c2cn(C(C)C)c(O)c2n1
InChIInChI=1S/C26H31N5O2/c1-17(2)31-16-21-23(25(31)32)29-26(27-14-15-33-4)30-24(21)28-22(19-8-6-5-7-9-19)20-12-10-18(3)11-13-20/h5-13,16-17,22,32H,14-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyJWKYWBJXJPLJTL-UHFFFAOYSA-N
MW445.57 g/mol
LogP5.29
Rot. Bonds9

About 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol

2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol (PubChem CID 90759394) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
PubChem CID90759394
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
SMILESCOCCNc1nc(NC(c2ccccc2)c2ccc(C)cc2)c2cn(C(C)C)c(O)c2n1
InChIInChI=1S/C26H31N5O2/c1-17(2)31-16-21-23(25(31)32)29-26(27-14-15-33-4)30-24(21)28-22(19-8-6-5-7-9-19)20-12-10-18(3)11-13-20/h5-13,16-17,22,32H,14-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyJWKYWBJXJPLJTL-UHFFFAOYSA-N
XLogP5.29
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.57
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?
The IUPAC name of 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol (CID 90759394) is 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol.
What is the SMILES notation for 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?
The canonical SMILES for 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol is COCCNc1nc(NC(c2ccccc2)c2ccc(C)cc2)c2cn(C(C)C)c(O)c2n1.
What is the InChIKey of 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?
The InChIKey is JWKYWBJXJPLJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-17(2)31-16-21-23(25(31)32)29-26(27-14-15-33-4)30-24(21)28-22(19-8-6-5-7-9-19)20-12-10-18(3)11-13-20/h5-13,16-17,22,32H,14-15H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?
2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol has a molecular weight of 445.57 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-4-[[(4-methylphenyl)-phenylmethyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol is sourced from PubChem (CID 90759394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).