6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

C26H25FN8O2 — CID 167318590

IUPAC6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(O[C@H]4CCNC[C@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H25FN8O2/c1-15-9-16(3-6-22(15)36-17-4-5-21-19(10-17)32-14-35(21)2)33-25-24-20(30-13-31-25)12-29-26(34-24)37-23-7-8-28-11-18(23)27/h3-6,9-10,12-14,18,23,28H,7-8,11H2,1-2H3,(H,30,31,33)/t18-,23+/m1/s1
InChIKeyIMESYMIQRCRLIM-JPYJTQIMSA-N
MW500.54 g/mol
LogP4.23
Rot. Bonds6

About 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine

6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318590) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318590
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cnc(O[C@H]4CCNC[C@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H25FN8O2/c1-15-9-16(3-6-22(15)36-17-4-5-21-19(10-17)32-14-35(21)2)33-25-24-20(30-13-31-25)12-29-26(34-24)37-23-7-8-28-11-18(23)27/h3-6,9-10,12-14,18,23,28H,7-8,11H2,1-2H3,(H,30,31,33)/t18-,23+/m1/s1
InChIKeyIMESYMIQRCRLIM-JPYJTQIMSA-N
XLogP4.23
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318590) is 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cnc(O[C@H]4CCNC[C@H]4F)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is IMESYMIQRCRLIM-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-15-9-16(3-6-22(15)36-17-4-5-21-19(10-17)32-14-35(21)2)33-25-24-20(30-13-31-25)12-29-26(34-24)37-23-7-8-28-11-18(23)27/h3-6,9-10,12-14,18,23,28H,7-8,11H2,1-2H3,(H,30,31,33)/t18-,23+/m1/s1.
What are the key properties of 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine?
6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 500.54 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).