N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C25H29ClFN9O — CID 16739488

IUPACN-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(N2CCNCC2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1
InChIInChI=1S/C25H29ClFN9O/c1-17-12-20(35-6-4-28-5-7-35)13-21(26)23(17)32-19-3-2-18(29-14-19)15-31-34-25-30-16-22(27)24(33-25)36-8-10-37-11-9-36/h2-3,12-16,28,32H,4-11H2,1H3,(H,30,33,34)/b31-15+
InChIKeyRQYUVDHOHSKGKU-IBBHUPRXSA-N
MW526.02 g/mol
LogP3.41
Rot. Bonds7

About N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 16739488) has the molecular formula C25H29ClFN9O and a molecular weight of 526.02 g/mol. Its IUPAC name is N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID16739488
Molecular FormulaC25H29ClFN9O
Molecular Weight526.02 g/mol
Exact Mass525.22
IUPAC NameN-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(N2CCNCC2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1
InChIInChI=1S/C25H29ClFN9O/c1-17-12-20(35-6-4-28-5-7-35)13-21(26)23(17)32-19-3-2-18(29-14-19)15-31-34-25-30-16-22(27)24(33-25)36-8-10-37-11-9-36/h2-3,12-16,28,32H,4-11H2,1H3,(H,30,33,34)/b31-15+
InChIKeyRQYUVDHOHSKGKU-IBBHUPRXSA-N
XLogP3.41
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

8-Chloro-4-[(3-chloro-4-fluorophenyl)amino]-6-{[(6-morpholin-4-ylpyridin-2-yl)methyl]amino}quinoline-3-carbonitrile
CID 17758463
7-chloro-N-[4-fluoro-3-[[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]methyl]phenyl]quinolin-4-amine
CID 117827421
5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
CID 11112897
7-chloro-N-[4-fluoro-3-[[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]methyl]phenyl]quinolin-4-amine
CID 155553473
2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
CID 163404096
2-N-(2-chloro-4-morpholin-4-ylphenyl)-8-N-(2,2-dimethylpropyl)pyrido[3,4-d]pyrimidine-2,8-diamine
CID 89996048
2-N-[3-chloro-5-(morpholin-4-ylmethyl)phenyl]-4-N-(8-methylcinnolin-4-yl)pyrimidine-2,4-diamine
CID 165377500
7-chloro-N-[2-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 117826154
N-(3-chlorophenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]pyrimidin-2-amine
CID 11584424
7-(3-chloropyridin-2-yl)-2-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2,4-diamine
CID 12003972
5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)anilino]pyridin-2-yl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 16739447
5-fluoro-N-[(E)-[5-[4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
CID 16739448

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 16739488) is N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(N2CCNCC2)cc(Cl)c1Nc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)nc1.
What is the InChIKey of N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is RQYUVDHOHSKGKU-IBBHUPRXSA-N. The full InChI is InChI=1S/C25H29ClFN9O/c1-17-12-20(35-6-4-28-5-7-35)13-21(26)23(17)32-19-3-2-18(29-14-19)15-31-34-25-30-16-22(27)24(33-25)36-8-10-37-11-9-36/h2-3,12-16,28,32H,4-11H2,1H3,(H,30,33,34)/b31-15+.
What are the key properties of N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 526.02 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-chloro-6-methyl-4-piperazin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 16739488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).