5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

C22H25FN10 — CID 137497349

IUPAC5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCc1nc2cnc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)nc2n1C(C)C
InChIInChI=1S/C22H25FN10/c1-13(2)33-14(3)28-17-12-26-20(31-21(17)33)19-16(23)11-27-22(30-19)29-18-5-4-15(10-25-18)32-8-6-24-7-9-32/h4-5,10-13,24H,6-9H2,1-3H3,(H,25,27,29,30)
InChIKeyNKQALWSANYLMQQ-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.86
Rot. Bonds5

About 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine

5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (PubChem CID 137497349) has the molecular formula C22H25FN10 and a molecular weight of 448.51 g/mol. Its IUPAC name is 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
PubChem CID137497349
Molecular FormulaC22H25FN10
Molecular Weight448.51 g/mol
Exact Mass448.22
IUPAC Name5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine
SMILESCc1nc2cnc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)nc2n1C(C)C
InChIInChI=1S/C22H25FN10/c1-13(2)33-14(3)28-17-12-26-20(31-21(17)33)19-16(23)11-27-22(30-19)29-18-5-4-15(10-25-18)32-8-6-24-7-9-32/h4-5,10-13,24H,6-9H2,1-3H3,(H,25,27,29,30)
InChIKeyNKQALWSANYLMQQ-UHFFFAOYSA-N
XLogP2.86
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine (CID 137497349) is 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is Cc1nc2cnc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)nc2n1C(C)C.
What is the InChIKey of 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
The InChIKey is NKQALWSANYLMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN10/c1-13(2)33-14(3)28-17-12-26-20(31-21(17)33)19-16(23)11-27-22(30-19)29-18-5-4-15(10-25-18)32-8-6-24-7-9-32/h4-5,10-13,24H,6-9H2,1-3H3,(H,25,27,29,30).
What are the key properties of 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine?
5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine has a molecular weight of 448.51 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(8-methyl-9-propan-2-ylpurin-2-yl)-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-2-amine is sourced from PubChem (CID 137497349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).