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

C23H27FN10 — CID 137497374

IUPAC5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine
SMILESCc1nc2cnc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)nc2n1C(C)C
InChIInChI=1S/C23H27FN10/c1-14(2)34-15(3)28-18-13-26-21(31-22(18)34)20-17(24)12-27-23(30-20)29-19-6-5-16(11-25-19)33-9-7-32(4)8-10-33/h5-6,11-14H,7-10H2,1-4H3,(H,25,27,29,30)
InChIKeyLOOPLEAINRGVLG-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.20
Rot. Bonds5

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

5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine (PubChem CID 137497374) has the molecular formula C23H27FN10 and a molecular weight of 462.54 g/mol. Its IUPAC name is 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine
PubChem CID137497374
Molecular FormulaC23H27FN10
Molecular Weight462.54 g/mol
Exact Mass462.24
IUPAC Name5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine
SMILESCc1nc2cnc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)nc2n1C(C)C
InChIInChI=1S/C23H27FN10/c1-14(2)34-15(3)28-18-13-26-21(31-22(18)34)20-17(24)12-27-23(30-20)29-19-6-5-16(11-25-19)33-9-7-32(4)8-10-33/h5-6,11-14H,7-10H2,1-4H3,(H,25,27,29,30)
InChIKeyLOOPLEAINRGVLG-UHFFFAOYSA-N
XLogP3.20
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine (CID 137497374) is 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine is Cc1nc2cnc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)nc2n1C(C)C.
What is the InChIKey of 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine?
The InChIKey is LOOPLEAINRGVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN10/c1-14(2)34-15(3)28-18-13-26-21(31-22(18)34)20-17(24)12-27-23(30-20)29-19-6-5-16(11-25-19)33-9-7-32(4)8-10-33/h5-6,11-14H,7-10H2,1-4H3,(H,25,27,29,30).
What are the key properties of 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine?
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine has a molecular weight of 462.54 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-(8-methyl-9-propan-2-ylpurin-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 137497374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).