N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine

C21H25FN8OS — CID 12817092

IUPACN-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(NCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C21H25FN8OS/c22-16-3-1-15(2-4-16)13-24-19-17-18(25-14-26-19)20(29-9-11-32(31)12-10-29)28-21(27-17)30-7-5-23-6-8-30/h1-4,14,23H,5-13H2,(H,24,25,26)
InChIKeyMDARBVLKWSETJR-UHFFFAOYSA-N
MW456.55 g/mol
LogP1.15
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine

N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817092) has the molecular formula C21H25FN8OS and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817092
Molecular FormulaC21H25FN8OS
Molecular Weight456.55 g/mol
Exact Mass456.19
IUPAC NameN-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(N3CCNCC3)nc3c(NCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C21H25FN8OS/c22-16-3-1-15(2-4-16)13-24-19-17-18(25-14-26-19)20(29-9-11-32(31)12-10-29)28-21(27-17)30-7-5-23-6-8-30/h1-4,14,23H,5-13H2,(H,24,25,26)
InChIKeyMDARBVLKWSETJR-UHFFFAOYSA-N
XLogP1.15
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine (CID 12817092) is N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine is O=S1CCN(c2nc(N3CCNCC3)nc3c(NCc4ccc(F)cc4)ncnc23)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is MDARBVLKWSETJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN8OS/c22-16-3-1-15(2-4-16)13-24-19-17-18(25-14-26-19)20(29-9-11-32(31)12-10-29)28-21(27-17)30-7-5-23-6-8-30/h1-4,14,23H,5-13H2,(H,24,25,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine?
N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 456.55 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).