2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine

C22H24ClN5 — CID 156843223

IUPAC2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESC#CC[C@H]1CN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)CCN1
InChIInChI=1S/C22H24ClN5/c1-2-5-16-12-27(11-10-24-16)21-18-13-28(14-19(18)25-22(23)26-21)20-9-8-15-6-3-4-7-17(15)20/h1,3-4,6-7,16,20,24H,5,8-14H2/t16-,20?/m0/s1
InChIKeyBYQWEKIRBRIRNI-DJZRFWRSSA-N
MW393.92 g/mol
LogP2.93
Rot. Bonds3

About 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine

2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 156843223) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID156843223
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESC#CC[C@H]1CN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)CCN1
InChIInChI=1S/C22H24ClN5/c1-2-5-16-12-27(11-10-24-16)21-18-13-28(14-19(18)25-22(23)26-21)20-9-8-15-6-3-4-7-17(15)20/h1,3-4,6-7,16,20,24H,5,8-14H2/t16-,20?/m0/s1
InChIKeyBYQWEKIRBRIRNI-DJZRFWRSSA-N
XLogP2.93
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 156843223) is 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is C#CC[C@H]1CN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)CCN1.
What is the InChIKey of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is BYQWEKIRBRIRNI-DJZRFWRSSA-N. The full InChI is InChI=1S/C22H24ClN5/c1-2-5-16-12-27(11-10-24-16)21-18-13-28(14-19(18)25-22(23)26-21)20-9-8-15-6-3-4-7-17(15)20/h1,3-4,6-7,16,20,24H,5,8-14H2/t16-,20?/m0/s1.
What are the key properties of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 393.92 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 156843223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).