N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C26H29N5O6 — CID 44525953

IUPACN-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC(NC(=O)C4COc5ccccc5O4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H29N5O6/c1-33-20-12-17(13-21(34-2)24(20)35-3)29-26-27-10-8-23(30-26)31-11-9-16(14-31)28-25(32)22-15-36-18-6-4-5-7-19(18)37-22/h4-8,10,12-13,16,22H,9,11,14-15H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyFCMKTDGGEKMIFE-UHFFFAOYSA-N
MW507.55 g/mol
LogP2.78
Rot. Bonds8

About N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 44525953) has the molecular formula C26H29N5O6 and a molecular weight of 507.55 g/mol. Its IUPAC name is N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID44525953
Molecular FormulaC26H29N5O6
Molecular Weight507.55 g/mol
Exact Mass507.21
IUPAC NameN-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(Nc2nccc(N3CCC(NC(=O)C4COc5ccccc5O4)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H29N5O6/c1-33-20-12-17(13-21(34-2)24(20)35-3)29-26-27-10-8-23(30-26)31-11-9-16(14-31)28-25(32)22-15-36-18-6-4-5-7-19(18)37-22/h4-8,10,12-13,16,22H,9,11,14-15H2,1-3H3,(H,28,32)(H,27,29,30)
InChIKeyFCMKTDGGEKMIFE-UHFFFAOYSA-N
XLogP2.78
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 44525953) is N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(Nc2nccc(N3CCC(NC(=O)C4COc5ccccc5O4)C3)n2)cc(OC)c1OC.
What is the InChIKey of N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is FCMKTDGGEKMIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O6/c1-33-20-12-17(13-21(34-2)24(20)35-3)29-26-27-10-8-23(30-26)31-11-9-16(14-31)28-25(32)22-15-36-18-6-4-5-7-19(18)37-22/h4-8,10,12-13,16,22H,9,11,14-15H2,1-3H3,(H,28,32)(H,27,29,30).
What are the key properties of N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 507.55 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 44525953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).