N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine

C22H25ClFN7O — CID 18967349

IUPACN-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3cnc(N4CCC(CN5CCOCC5)CC4)nc23)cc1Cl
InChIInChI=1S/C22H25ClFN7O/c23-17-11-16(1-2-18(17)24)28-21-20-19(26-14-27-21)12-25-22(29-20)31-5-3-15(4-6-31)13-30-7-9-32-10-8-30/h1-2,11-12,14-15H,3-10,13H2,(H,26,27,28)
InChIKeyHQMPZQYWDRUSHU-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.50
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 18967349) has the molecular formula C22H25ClFN7O and a molecular weight of 457.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID18967349
Molecular FormulaC22H25ClFN7O
Molecular Weight457.94 g/mol
Exact Mass457.18
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESFc1ccc(Nc2ncnc3cnc(N4CCC(CN5CCOCC5)CC4)nc23)cc1Cl
InChIInChI=1S/C22H25ClFN7O/c23-17-11-16(1-2-18(17)24)28-21-20-19(26-14-27-21)12-25-22(29-20)31-5-3-15(4-6-31)13-30-7-9-32-10-8-30/h1-2,11-12,14-15H,3-10,13H2,(H,26,27,28)
InChIKeyHQMPZQYWDRUSHU-UHFFFAOYSA-N
XLogP3.50
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 18967349) is N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is Fc1ccc(Nc2ncnc3cnc(N4CCC(CN5CCOCC5)CC4)nc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is HQMPZQYWDRUSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN7O/c23-17-11-16(1-2-18(17)24)28-21-20-19(26-14-27-21)12-25-22(29-20)31-5-3-15(4-6-31)13-30-7-9-32-10-8-30/h1-2,11-12,14-15H,3-10,13H2,(H,26,27,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 457.94 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[4-(morpholin-4-ylmethyl)piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 18967349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).