2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide

C21H27FN6O8 — CID 177344187

IUPAC2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc(N(C)C(O)(O)C(O)(O)O)c(N(C=O)C2CCOCC2)n1
InChIInChI=1S/C21H27FN6O8/c1-11-7-13(17(23)30)14(22)8-15(11)25-19-24-9-16(27(2)20(31,32)21(33,34)35)18(26-19)28(10-29)12-3-5-36-6-4-12/h7-10,12,31-35H,3-6H2,1-2H3,(H2,23,30)(H,24,25,26)
InChIKeyPPIKIKNVTUFKST-UHFFFAOYSA-N
MW510.48 g/mol
LogP-1.39
Rot. Bonds9

About 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide

2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide (PubChem CID 177344187) has the molecular formula C21H27FN6O8 and a molecular weight of 510.48 g/mol. Its IUPAC name is 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide
PubChem CID177344187
Molecular FormulaC21H27FN6O8
Molecular Weight510.48 g/mol
Exact Mass510.19
IUPAC Name2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide
SMILESCc1cc(C(N)=O)c(F)cc1Nc1ncc(N(C)C(O)(O)C(O)(O)O)c(N(C=O)C2CCOCC2)n1
InChIInChI=1S/C21H27FN6O8/c1-11-7-13(17(23)30)14(22)8-15(11)25-19-24-9-16(27(2)20(31,32)21(33,34)35)18(26-19)28(10-29)12-3-5-36-6-4-12/h7-10,12,31-35H,3-6H2,1-2H3,(H2,23,30)(H,24,25,26)
InChIKeyPPIKIKNVTUFKST-UHFFFAOYSA-N
XLogP-1.39
TPSA214.83 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 5-1.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide?
The IUPAC name of 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide (CID 177344187) is 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide.
What is the SMILES notation for 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide?
The canonical SMILES for 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide is Cc1cc(C(N)=O)c(F)cc1Nc1ncc(N(C)C(O)(O)C(O)(O)O)c(N(C=O)C2CCOCC2)n1.
What is the InChIKey of 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide?
The InChIKey is PPIKIKNVTUFKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O8/c1-11-7-13(17(23)30)14(22)8-15(11)25-19-24-9-16(27(2)20(31,32)21(33,34)35)18(26-19)28(10-29)12-3-5-36-6-4-12/h7-10,12,31-35H,3-6H2,1-2H3,(H2,23,30)(H,24,25,26).
What are the key properties of 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide?
2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide has a molecular weight of 510.48 g/mol, XLogP of -1.39, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[4-[formyl(oxan-4-yl)amino]-5-[methyl(1,1,2,2,2-pentahydroxyethyl)amino]pyrimidin-2-yl]amino]-5-methylbenzamide is sourced from PubChem (CID 177344187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).