N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride

C26H24Cl2N8O — CID 24859999

IUPACN-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)nc2)nc(N)n1.Cl.Cl
InChIInChI=1S/C26H22N8O.2ClH/c1-16-14-24(34-26(27)30-16)32-19-10-11-23(29-15-19)33-25(35)17-6-8-18(9-7-17)31-22-12-13-28-21-5-3-2-4-20(21)22;;/h2-15H,1H3,(H,28,31)(H,29,33,35)(H3,27,30,32,34);2*1H
InChIKeyFFKQCNXBRRMUCG-UHFFFAOYSA-N
MW535.44 g/mol
LogP5.89
Rot. Bonds6

About N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride

N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride (PubChem CID 24859999) has the molecular formula C26H24Cl2N8O and a molecular weight of 535.44 g/mol. Its IUPAC name is N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride
PubChem CID24859999
Molecular FormulaC26H24Cl2N8O
Molecular Weight535.44 g/mol
Exact Mass534.15
IUPAC NameN-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)nc2)nc(N)n1.Cl.Cl
InChIInChI=1S/C26H22N8O.2ClH/c1-16-14-24(34-26(27)30-16)32-19-10-11-23(29-15-19)33-25(35)17-6-8-18(9-7-17)31-22-12-13-28-21-5-3-2-4-20(21)22;;/h2-15H,1H3,(H,28,31)(H,29,33,35)(H3,27,30,32,34);2*1H
InChIKeyFFKQCNXBRRMUCG-UHFFFAOYSA-N
XLogP5.89
TPSA130.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.44
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride?
The IUPAC name of N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride (CID 24859999) is N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride.
What is the SMILES notation for N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride?
The canonical SMILES for N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride is Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)nc2)nc(N)n1.Cl.Cl.
What is the InChIKey of N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride?
The InChIKey is FFKQCNXBRRMUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O.2ClH/c1-16-14-24(34-26(27)30-16)32-19-10-11-23(29-15-19)33-25(35)17-6-8-18(9-7-17)31-22-12-13-28-21-5-3-2-4-20(21)22;;/h2-15H,1H3,(H,28,31)(H,29,33,35)(H3,27,30,32,34);2*1H.
What are the key properties of N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride?
N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride has a molecular weight of 535.44 g/mol, XLogP of 5.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-amino-6-methylpyrimidin-4-yl)amino]-2-pyridinyl]-4-(quinolin-4-ylamino)benzamide;dihydrochloride is sourced from PubChem (CID 24859999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).