1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide

C42H40FN11O4 — CID 118239936

IUPAC1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)OCCC2.NC(=O)c1cn(-c2nc(NCc3ccccc3)c3c(n2)OCC(F)C3)cn1
InChIInChI=1S/C24H23N5O2.C18H17FN6O2/c1-15-13-19-17(21(25)30)9-5-11-20(19)29(15)24-27-22(18-10-6-12-31-23(18)28-24)26-14-16-7-3-2-4-8-16;19-12-6-13-16(21-7-11-4-2-1-3-5-11)23-18(24-17(13)27-9-12)25-8-14(15(20)26)22-10-25/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,25,30)(H,26,27,28);1-5,8,10,12H,6-7,9H2,(H2,20,26)(H,21,23,24)
InChIKeyIPNCRDJWNNIVKD-UHFFFAOYSA-N
MW781.85 g/mol
LogP5.41
Rot. Bonds10

About 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide

1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide (PubChem CID 118239936) has the molecular formula C42H40FN11O4 and a molecular weight of 781.85 g/mol. Its IUPAC name is 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide
PubChem CID118239936
Molecular FormulaC42H40FN11O4
Molecular Weight781.85 g/mol
Exact Mass781.32
IUPAC Name1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)OCCC2.NC(=O)c1cn(-c2nc(NCc3ccccc3)c3c(n2)OCC(F)C3)cn1
InChIInChI=1S/C24H23N5O2.C18H17FN6O2/c1-15-13-19-17(21(25)30)9-5-11-20(19)29(15)24-27-22(18-10-6-12-31-23(18)28-24)26-14-16-7-3-2-4-8-16;19-12-6-13-16(21-7-11-4-2-1-3-5-11)23-18(24-17(13)27-9-12)25-8-14(15(20)26)22-10-25/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,25,30)(H,26,27,28);1-5,8,10,12H,6-7,9H2,(H2,20,26)(H,21,23,24)
InChIKeyIPNCRDJWNNIVKD-UHFFFAOYSA-N
XLogP5.41
TPSA203.01 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.85
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide (CID 118239936) is 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2c(n1)OCCC2.NC(=O)c1cn(-c2nc(NCc3ccccc3)c3c(n2)OCC(F)C3)cn1.
What is the InChIKey of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide?
The InChIKey is IPNCRDJWNNIVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2.C18H17FN6O2/c1-15-13-19-17(21(25)30)9-5-11-20(19)29(15)24-27-22(18-10-6-12-31-23(18)28-24)26-14-16-7-3-2-4-8-16;19-12-6-13-16(21-7-11-4-2-1-3-5-11)23-18(24-17(13)27-9-12)25-8-14(15(20)26)22-10-25/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,25,30)(H,26,27,28);1-5,8,10,12H,6-7,9H2,(H2,20,26)(H,21,23,24).
What are the key properties of 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide?
1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide has a molecular weight of 781.85 g/mol, XLogP of 5.41, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide;1-[4-(benzylamino)-6-fluoro-6,7-dihydro-5H-pyrano[2,3-d]pyrimidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 118239936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).