N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine

C21H24ClFN8 — CID 54341751

IUPACN-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine
SMILESFc1ccc(Nc2ncnc3nc(N4CCN(C5CCNCC5)CC4)ncc23)cc1Cl
InChIInChI=1S/C21H24ClFN8/c22-17-11-14(1-2-18(17)23)28-19-16-12-25-21(29-20(16)27-13-26-19)31-9-7-30(8-10-31)15-3-5-24-6-4-15/h1-2,11-13,15,24H,3-10H2,(H,25,26,27,28,29)
InChIKeyTZLKGGZIUZGOFL-UHFFFAOYSA-N
MW442.93 g/mol
LogP2.83
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine

N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine (PubChem CID 54341751) has the molecular formula C21H24ClFN8 and a molecular weight of 442.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine
PubChem CID54341751
Molecular FormulaC21H24ClFN8
Molecular Weight442.93 g/mol
Exact Mass442.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine
SMILESFc1ccc(Nc2ncnc3nc(N4CCN(C5CCNCC5)CC4)ncc23)cc1Cl
InChIInChI=1S/C21H24ClFN8/c22-17-11-14(1-2-18(17)23)28-19-16-12-25-21(29-20(16)27-13-26-19)31-9-7-30(8-10-31)15-3-5-24-6-4-15/h1-2,11-13,15,24H,3-10H2,(H,25,26,27,28,29)
InChIKeyTZLKGGZIUZGOFL-UHFFFAOYSA-N
XLogP2.83
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine (CID 54341751) is N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine is Fc1ccc(Nc2ncnc3nc(N4CCN(C5CCNCC5)CC4)ncc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine?
The InChIKey is TZLKGGZIUZGOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN8/c22-17-11-14(1-2-18(17)23)28-19-16-12-25-21(29-20(16)27-13-26-19)31-9-7-30(8-10-31)15-3-5-24-6-4-15/h1-2,11-13,15,24H,3-10H2,(H,25,26,27,28,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine?
N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine has a molecular weight of 442.93 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-(4-piperidin-4-ylpiperazin-1-yl)pyrimido[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 54341751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).