(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde

C25H34N6O3 — CID 175266002

IUPAC(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(CO)cc3)c3c(n2)[C@H](C=O)N(C(C)C)C3)CC1
InChIInChI=1S/C25H34N6O3/c1-16(2)31-13-21-23(22(31)15-33)27-25(30-11-9-29(10-12-30)18(4)34)28-24(21)26-17(3)20-7-5-19(14-32)6-8-20/h5-8,15-17,22,32H,9-14H2,1-4H3,(H,26,27,28)/t17?,22-/m0/s1
InChIKeyINRLYNJOFLDSPB-UGNFMNBCSA-N
MW466.59 g/mol
LogP2.27
Rot. Bonds7

About (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde

(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde (PubChem CID 175266002) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde.

Molecular Properties

Compound Name(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
PubChem CID175266002
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde
SMILESCC(=O)N1CCN(c2nc(NC(C)c3ccc(CO)cc3)c3c(n2)[C@H](C=O)N(C(C)C)C3)CC1
InChIInChI=1S/C25H34N6O3/c1-16(2)31-13-21-23(22(31)15-33)27-25(30-11-9-29(10-12-30)18(4)34)28-24(21)26-17(3)20-7-5-19(14-32)6-8-20/h5-8,15-17,22,32H,9-14H2,1-4H3,(H,26,27,28)/t17?,22-/m0/s1
InChIKeyINRLYNJOFLDSPB-UGNFMNBCSA-N
XLogP2.27
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?
The IUPAC name of (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde (CID 175266002) is (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde.
What is the SMILES notation for (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?
The canonical SMILES for (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde is CC(=O)N1CCN(c2nc(NC(C)c3ccc(CO)cc3)c3c(n2)[C@H](C=O)N(C(C)C)C3)CC1.
What is the InChIKey of (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?
The InChIKey is INRLYNJOFLDSPB-UGNFMNBCSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-16(2)31-13-21-23(22(31)15-33)27-25(30-11-9-29(10-12-30)18(4)34)28-24(21)26-17(3)20-7-5-19(14-32)6-8-20/h5-8,15-17,22,32H,9-14H2,1-4H3,(H,26,27,28)/t17?,22-/m0/s1.
What are the key properties of (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde?
(7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde has a molecular weight of 466.59 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-(4-acetylpiperazin-1-yl)-4-[1-[4-(hydroxymethyl)phenyl]ethylamino]-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-7-carbaldehyde is sourced from PubChem (CID 175266002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).