2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine

C23H32ClN5O3 — CID 155686990

About 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine

2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine (PubChem CID 155686990) has the molecular formula C23H32ClN5O3 and a molecular weight of 461.99 g/mol. Its IUPAC name is 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine.

Molecular Properties

• Compound Name: 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine
• PubChem CID: 155686990
• Molecular Formula: C23H32ClN5O3
• Molecular Weight: 461.99 g/mol
• Exact Mass: 461.22
• IUPAC Name: 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine
• SMILES: CC(CO)c1cccc(C(C)Nc2nc(Cl)nc3c2CN(C=O)C3)c1.CN1CCOCC1
• InChI: InChI=1S/C18H21ClN4O2.C5H11NO/c1-11(9-24)13-4-3-5-14(6-13)12(2)20-17-15-7-23(10-25)8-16(15)21-18(19)22-17;1-6-2-4-7-5-3-6/h3-6,10-12,24H,7-9H2,1-2H3,(H,20,21,22);2-5H2,1H3
• InChIKey: XKXRCWQRHXZJLY-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.99
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine?

The IUPAC name of 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine (CID 155686990) is 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine.

What is the SMILES notation for 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine?

The canonical SMILES for 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine is CC(CO)c1cccc(C(C)Nc2nc(Cl)nc3c2CN(C=O)C3)c1.CN1CCOCC1.

What is the InChIKey of 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine?

The InChIKey is XKXRCWQRHXZJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2.C5H11NO/c1-11(9-24)13-4-3-5-14(6-13)12(2)20-17-15-7-23(10-25)8-16(15)21-18(19)22-17;1-6-2-4-7-5-3-6/h3-6,10-12,24H,7-9H2,1-2H3,(H,20,21,22);2-5H2,1H3.

What are the key properties of 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine?

2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine has a molecular weight of 461.99 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[1-[3-(1-hydroxypropan-2-yl)phenyl]ethylamino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbaldehyde;4-methylmorpholine is sourced from PubChem (CID 155686990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).