1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea

C25H23N7O3 — CID 122316268

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc5c(c4)OCCO5)cc3)ncn2)c1
InChIInChI=1S/C25H23N7O3/c1-16-8-9-26-22(12-16)32-24-14-23(27-15-28-24)29-17-2-4-18(5-3-17)30-25(33)31-19-6-7-20-21(13-19)35-11-10-34-20/h2-9,12-15H,10-11H2,1H3,(H2,30,31,33)(H2,26,27,28,29,32)
InChIKeyQGFQVMJITAVMIR-UHFFFAOYSA-N
MW469.51 g/mol
LogP5.08
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 122316268) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID122316268
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
SMILESCc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc5c(c4)OCCO5)cc3)ncn2)c1
InChIInChI=1S/C25H23N7O3/c1-16-8-9-26-22(12-16)32-24-14-23(27-15-28-24)29-17-2-4-18(5-3-17)30-25(33)31-19-6-7-20-21(13-19)35-11-10-34-20/h2-9,12-15H,10-11H2,1H3,(H2,30,31,33)(H2,26,27,28,29,32)
InChIKeyQGFQVMJITAVMIR-UHFFFAOYSA-N
XLogP5.08
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316653
1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316239
1-(3-fluorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316253
1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866685
2,5-dimethyl-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]furan-3-carboxamide
CID 122316373
1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315412
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 50748175
3-fluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-4-carboxamide
CID 122316488
2,5-dimethyl-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzamide
CID 122316210
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2,5-dimethylphenyl)pyridine-4-carboxamide
CID 109176631
3,3,3-trifluoro-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]propanamide
CID 122316462
5-methyl-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-1,2-oxazole-4-carboxamide
CID 122316412

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea (CID 122316268) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea is Cc1ccnc(Nc2cc(Nc3ccc(NC(=O)Nc4ccc5c(c4)OCCO5)cc3)ncn2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is QGFQVMJITAVMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-16-8-9-26-22(12-16)32-24-14-23(27-15-28-24)29-17-2-4-18(5-3-17)30-25(33)31-19-6-7-20-21(13-19)35-11-10-34-20/h2-9,12-15H,10-11H2,1H3,(H2,30,31,33)(H2,26,27,28,29,32).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 469.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 122316268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).