3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid

C27H27N9O3 — CID 155102911

IUPAC3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
SMILESO=C(O)C(CC1CC1)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21
InChIInChI=1S/C27H27N9O3/c37-19-7-8-22(28-15-19)33-9-11-34(12-10-33)27-31-24-23(29-16-35(24)21(26(38)39)13-17-5-6-17)25(32-27)36-20-4-2-1-3-18(20)14-30-36/h1-4,7-8,14-17,21,37H,5-6,9-13H2,(H,38,39)
InChIKeySFCDYYOASGNNFI-UHFFFAOYSA-N
MW525.57 g/mol
LogP3.02
Rot. Bonds7

About 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid

3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid (PubChem CID 155102911) has the molecular formula C27H27N9O3 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
PubChem CID155102911
Molecular FormulaC27H27N9O3
Molecular Weight525.57 g/mol
Exact Mass525.22
IUPAC Name3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid
SMILESO=C(O)C(CC1CC1)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21
InChIInChI=1S/C27H27N9O3/c37-19-7-8-22(28-15-19)33-9-11-34(12-10-33)27-31-24-23(29-16-35(24)21(26(38)39)13-17-5-6-17)25(32-27)36-20-4-2-1-3-18(20)14-30-36/h1-4,7-8,14-17,21,37H,5-6,9-13H2,(H,38,39)
InChIKeySFCDYYOASGNNFI-UHFFFAOYSA-N
XLogP3.02
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

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CID 73672023
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CID 73672024
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CID 90103639
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CID 90344885
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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid (CID 155102911) is 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid is O=C(O)C(CC1CC1)n1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cn4)CC3)nc21.
What is the InChIKey of 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
The InChIKey is SFCDYYOASGNNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O3/c37-19-7-8-22(28-15-19)33-9-11-34(12-10-33)27-31-24-23(29-16-35(24)21(26(38)39)13-17-5-6-17)25(32-27)36-20-4-2-1-3-18(20)14-30-36/h1-4,7-8,14-17,21,37H,5-6,9-13H2,(H,38,39).
What are the key properties of 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid?
3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid has a molecular weight of 525.57 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]propanoic acid is sourced from PubChem (CID 155102911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).