2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate

C23H29N7O3 — CID 174589664

IUPAC2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(CCOC=O)CC4)c3n2)cc1
InChIInChI=1S/C23H29N7O3/c24-18-3-1-17(2-4-18)21-26-22(29-10-13-32-14-11-29)20-15-25-30(23(20)27-21)19-5-7-28(8-6-19)9-12-33-16-31/h1-4,15-16,19H,5-14,24H2
InChIKeyPTDKFPVKTCOHCE-UHFFFAOYSA-N
MW451.53 g/mol
LogP1.72
Rot. Bonds7

About 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate

2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate (PubChem CID 174589664) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate.

Molecular Properties

Compound Name2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate
PubChem CID174589664
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate
SMILESNc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(CCOC=O)CC4)c3n2)cc1
InChIInChI=1S/C23H29N7O3/c24-18-3-1-17(2-4-18)21-26-22(29-10-13-32-14-11-29)20-15-25-30(23(20)27-21)19-5-7-28(8-6-19)9-12-33-16-31/h1-4,15-16,19H,5-14,24H2
InChIKeyPTDKFPVKTCOHCE-UHFFFAOYSA-N
XLogP1.72
TPSA111.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate?
The IUPAC name of 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate (CID 174589664) is 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate.
What is the SMILES notation for 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate?
The canonical SMILES for 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate is Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(CCOC=O)CC4)c3n2)cc1.
What is the InChIKey of 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate?
The InChIKey is PTDKFPVKTCOHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3/c24-18-3-1-17(2-4-18)21-26-22(29-10-13-32-14-11-29)20-15-25-30(23(20)27-21)19-5-7-28(8-6-19)9-12-33-16-31/h1-4,15-16,19H,5-14,24H2.
What are the key properties of 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate?
2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate has a molecular weight of 451.53 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate is sourced from PubChem (CID 174589664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).