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

C22H26ClFN8 — CID 142637899

IUPACN-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine
SMILESCN1CCC(N2CCN(c3ncc4c(Nc5ccc(F)c(Cl)c5)ncnc4n3)CC2)CC1
InChIInChI=1S/C22H26ClFN8/c1-30-6-4-16(5-7-30)31-8-10-32(11-9-31)22-25-13-17-20(26-14-27-21(17)29-22)28-15-2-3-19(24)18(23)12-15/h2-3,12-14,16H,4-11H2,1H3,(H,25,26,27,28,29)
InChIKeyUSMNWMBVMMTRSO-UHFFFAOYSA-N
MW456.96 g/mol
LogP3.17
Rot. Bonds4

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

N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine (PubChem CID 142637899) has the molecular formula C22H26ClFN8 and a molecular weight of 456.96 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine
PubChem CID142637899
Molecular FormulaC22H26ClFN8
Molecular Weight456.96 g/mol
Exact Mass456.20
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine
SMILESCN1CCC(N2CCN(c3ncc4c(Nc5ccc(F)c(Cl)c5)ncnc4n3)CC2)CC1
InChIInChI=1S/C22H26ClFN8/c1-30-6-4-16(5-7-30)31-8-10-32(11-9-31)22-25-13-17-20(26-14-27-21(17)29-22)28-15-2-3-19(24)18(23)12-15/h2-3,12-14,16H,4-11H2,1H3,(H,25,26,27,28,29)
InChIKeyUSMNWMBVMMTRSO-UHFFFAOYSA-N
XLogP3.17
TPSA73.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
CID 18946241
4-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]-1-methylpiperazin-2-one
CID 18967293
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
4-N-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138286
8-(3-chloro-4-fluoroanilino)-1-(1-methylpiperidin-4-yl)-[1,3]oxazolo[4,5-g]quinazolin-2-one
CID 141296538
4-N-(3-chloro-4-fluorophenyl)-2-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-2,4-diamine
CID 91349218
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-3-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 18946180
1-azabicyclo[2.1.0]pentane;4-(3-chloro-4-fluoroanilino)-7-methoxyquinazoline-6-thiol
CID 175053931
N-(3-chloro-4-fluorophenyl)-6-[3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]pyrimido[5,4-d]pyrimidin-4-amine
CID 18946175
2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
CID 54164541
7-methoxy-N-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]quinazolin-4-amine
CID 141331547
methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 54110285

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine (CID 142637899) is N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine is CN1CCC(N2CCN(c3ncc4c(Nc5ccc(F)c(Cl)c5)ncnc4n3)CC2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine?
The InChIKey is USMNWMBVMMTRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN8/c1-30-6-4-16(5-7-30)31-8-10-32(11-9-31)22-25-13-17-20(26-14-27-21(17)29-22)28-15-2-3-19(24)18(23)12-15/h2-3,12-14,16H,4-11H2,1H3,(H,25,26,27,28,29).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine?
N-(3-chloro-4-fluorophenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine has a molecular weight of 456.96 g/mol, XLogP of 3.17, 4 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)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimido[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 142637899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).