N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide

C31H25N7O3 — CID 44529094

IUPACN-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C31H25N7O3/c1-37-14-5-9-25(37)30(39)33-21-7-4-6-20(18-21)29-28(24-8-2-3-15-38(24)36-29)23-12-13-32-31(35-23)34-22-10-11-26-27(19-22)41-17-16-40-26/h2-15,18-19H,16-17H2,1H3,(H,33,39)(H,32,34,35)
InChIKeyDZMMNXZDADUVRQ-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.56
Rot. Bonds6

About N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide

N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 44529094) has the molecular formula C31H25N7O3 and a molecular weight of 543.59 g/mol. Its IUPAC name is N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID44529094
Molecular FormulaC31H25N7O3
Molecular Weight543.59 g/mol
Exact Mass543.20
IUPAC NameN-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1
InChIInChI=1S/C31H25N7O3/c1-37-14-5-9-25(37)30(39)33-21-7-4-6-20(18-21)29-28(24-8-2-3-15-38(24)36-29)23-12-13-32-31(35-23)34-22-10-11-26-27(19-22)41-17-16-40-26/h2-15,18-19H,16-17H2,1H3,(H,33,39)(H,32,34,35)
InChIKeyDZMMNXZDADUVRQ-UHFFFAOYSA-N
XLogP5.56
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide with MolForge

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Related Compounds

Pyrazolo[1,5-b]pyridazine deriv. 27
CID 6539369
Pyrazolo[1,5-b]pyridazine deriv. 62
CID 6539404
Pyrazolo[1,5-b]pyridazine deriv. 67
CID 6539409
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
CID 6539414
Pyrazolo[1,5-b]pyridazine deriv. 80
CID 6539422
Pyrazolo[1,5-b]pyridazine deriv. 91
CID 6539433
Pyrazolo[1,5-b]pyridazine deriv. 95
CID 6539437
Pyrazolo[1,5-b]pyridazine deriv. 97
CID 6539439
Pyrazolo[1,5-b]pyridazine deriv. 101
CID 6539443
N-methyl-4-[(2-{methyl[3-(pyridin-4-yl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 25137960
Pyrazolo[1,5-b]pyridazine deriv. 50
CID 6539392
Pyrazolo[1,5-b]pyridazine deriv. 54
CID 6539396

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide (CID 44529094) is N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)Nc1cccc(-c2nn3ccccc3c2-c2ccnc(Nc3ccc4c(c3)OCCO4)n2)c1.
What is the InChIKey of N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is DZMMNXZDADUVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N7O3/c1-37-14-5-9-25(37)30(39)33-21-7-4-6-20(18-21)29-28(24-8-2-3-15-38(24)36-29)23-12-13-32-31(35-23)34-22-10-11-26-27(19-22)41-17-16-40-26/h2-15,18-19H,16-17H2,1H3,(H,33,39)(H,32,34,35).
What are the key properties of N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide?
N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 543.59 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 44529094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).