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

C23H25ClN4 — CID 157051817

IUPAC2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESC#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1
InChIInChI=1S/C23H25ClN4/c1-2-6-16-7-5-12-27(13-16)22-19-14-28(15-20(19)25-23(24)26-22)21-11-10-17-8-3-4-9-18(17)21/h1,3-4,8-9,16,21H,5-7,10-15H2/t16-,21?/m1/s1
InChIKeyTUFCBONNUFHXMF-UJONTBEJSA-N
MW392.93 g/mol
LogP4.37
Rot. Bonds3

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

2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (PubChem CID 157051817) has the molecular formula C23H25ClN4 and a molecular weight of 392.93 g/mol. Its IUPAC name is 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-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-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
PubChem CID157051817
Molecular FormulaC23H25ClN4
Molecular Weight392.93 g/mol
Exact Mass392.18
IUPAC Name2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine
SMILESC#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1
InChIInChI=1S/C23H25ClN4/c1-2-6-16-7-5-12-27(13-16)22-19-14-28(15-20(19)25-23(24)26-22)21-11-10-17-8-3-4-9-18(17)21/h1,3-4,8-9,16,21H,5-7,10-15H2/t16-,21?/m1/s1
InChIKeyTUFCBONNUFHXMF-UJONTBEJSA-N
XLogP4.37
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ynylpiperidin-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-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine (CID 157051817) is 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-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-ynylpiperidin-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-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is C#CC[C@@H]1CCCN(c2nc(Cl)nc3c2CN(C2CCc4ccccc42)C3)C1.
What is the InChIKey of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
The InChIKey is TUFCBONNUFHXMF-UJONTBEJSA-N. The full InChI is InChI=1S/C23H25ClN4/c1-2-6-16-7-5-12-27(13-16)22-19-14-28(15-20(19)25-23(24)26-22)21-11-10-17-8-3-4-9-18(17)21/h1,3-4,8-9,16,21H,5-7,10-15H2/t16-,21?/m1/s1.
What are the key properties of 2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine?
2-chloro-6-(2,3-dihydro-1H-inden-1-yl)-4-[(3S)-3-prop-2-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine has a molecular weight of 392.93 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-ynylpiperidin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 157051817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).