4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol

C24H26N8O — CID 155102740

IUPAC4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(NCC4CC4)c4ncn(-c5cccnc5)c4n3)CC2)cc1
InChIInChI=1S/C24H26N8O/c33-20-7-5-18(6-8-20)30-10-12-31(13-11-30)24-28-22(26-14-17-3-4-17)21-23(29-24)32(16-27-21)19-2-1-9-25-15-19/h1-2,5-9,15-17,33H,3-4,10-14H2,(H,26,28,29)
InChIKeyVHVXCBDSTIGXAA-UHFFFAOYSA-N
MW442.53 g/mol
LogP3.06
Rot. Bonds6

About 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol

4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol (PubChem CID 155102740) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
PubChem CID155102740
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
SMILESOc1ccc(N2CCN(c3nc(NCC4CC4)c4ncn(-c5cccnc5)c4n3)CC2)cc1
InChIInChI=1S/C24H26N8O/c33-20-7-5-18(6-8-20)30-10-12-31(13-11-30)24-28-22(26-14-17-3-4-17)21-23(29-24)32(16-27-21)19-2-1-9-25-15-19/h1-2,5-9,15-17,33H,3-4,10-14H2,(H,26,28,29)
InChIKeyVHVXCBDSTIGXAA-UHFFFAOYSA-N
XLogP3.06
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol (CID 155102740) is 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol is Oc1ccc(N2CCN(c3nc(NCC4CC4)c4ncn(-c5cccnc5)c4n3)CC2)cc1.
What is the InChIKey of 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
The InChIKey is VHVXCBDSTIGXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O/c33-20-7-5-18(6-8-20)30-10-12-31(13-11-30)24-28-22(26-14-17-3-4-17)21-23(29-24)32(16-27-21)19-2-1-9-25-15-19/h1-2,5-9,15-17,33H,3-4,10-14H2,(H,26,28,29).
What are the key properties of 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol has a molecular weight of 442.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 155102740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).