N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide

C23H23FN6O3S — CID 118239876

IUPACN-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)COCC2
InChIInChI=1S/C23H23FN6O3S/c1-34(31,32)27-12-16-5-3-7-21-18(16)13-26-30(21)23-28-20-8-9-33-14-19(20)22(29-23)25-11-15-4-2-6-17(24)10-15/h2-7,10,13,27H,8-9,11-12,14H2,1H3,(H,25,28,29)
InChIKeyMANYTRIWHWCYAI-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.69
Rot. Bonds7

About N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide

N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide (PubChem CID 118239876) has the molecular formula C23H23FN6O3S and a molecular weight of 482.54 g/mol. Its IUPAC name is N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide
PubChem CID118239876
Molecular FormulaC23H23FN6O3S
Molecular Weight482.54 g/mol
Exact Mass482.15
IUPAC NameN-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)COCC2
InChIInChI=1S/C23H23FN6O3S/c1-34(31,32)27-12-16-5-3-7-21-18(16)13-26-30(21)23-28-20-8-9-33-14-19(20)22(29-23)25-11-15-4-2-6-17(24)10-15/h2-7,10,13,27H,8-9,11-12,14H2,1H3,(H,25,28,29)
InChIKeyMANYTRIWHWCYAI-UHFFFAOYSA-N
XLogP2.69
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide (CID 118239876) is N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cccc2c1cnn2-c1nc2c(c(NCc3cccc(F)c3)n1)COCC2.
What is the InChIKey of N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide?
The InChIKey is MANYTRIWHWCYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3S/c1-34(31,32)27-12-16-5-3-7-21-18(16)13-26-30(21)23-28-20-8-9-33-14-19(20)22(29-23)25-11-15-4-2-6-17(24)10-15/h2-7,10,13,27H,8-9,11-12,14H2,1H3,(H,25,28,29).
What are the key properties of N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide?
N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide has a molecular weight of 482.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[(3-fluorophenyl)methylamino]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]indazol-4-yl]methyl]methanesulfonamide is sourced from PubChem (CID 118239876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).