(3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol

C26H25FN8O2 — CID 167318682

IUPAC(3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol
SMILESCc1cc(Nc2ncnc3cnc(N4CC[C@H](F)[C@@H](O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H25FN8O2/c1-15-9-16(3-6-23(15)37-17-4-5-21-19(10-17)31-14-34(21)2)32-25-24-20(29-13-30-25)11-28-26(33-24)35-8-7-18(27)22(36)12-35/h3-6,9-11,13-14,18,22,36H,7-8,12H2,1-2H3,(H,29,30,32)/t18-,22-/m0/s1
InChIKeyHBHHLADGDDXNQF-AVRDEDQJSA-N
MW500.54 g/mol
LogP4.06
Rot. Bonds5

About (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol

(3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol (PubChem CID 167318682) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol
PubChem CID167318682
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name(3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol
SMILESCc1cc(Nc2ncnc3cnc(N4CC[C@H](F)[C@@H](O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H25FN8O2/c1-15-9-16(3-6-23(15)37-17-4-5-21-19(10-17)31-14-34(21)2)32-25-24-20(29-13-30-25)11-28-26(33-24)35-8-7-18(27)22(36)12-35/h3-6,9-11,13-14,18,22,36H,7-8,12H2,1-2H3,(H,29,30,32)/t18-,22-/m0/s1
InChIKeyHBHHLADGDDXNQF-AVRDEDQJSA-N
XLogP4.06
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol (CID 167318682) is (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol is Cc1cc(Nc2ncnc3cnc(N4CC[C@H](F)[C@@H](O)C4)nc23)ccc1Oc1ccc2c(c1)ncn2C.
What is the InChIKey of (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol?
The InChIKey is HBHHLADGDDXNQF-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-15-9-16(3-6-23(15)37-17-4-5-21-19(10-17)31-14-34(21)2)32-25-24-20(29-13-30-25)11-28-26(33-24)35-8-7-18(27)22(36)12-35/h3-6,9-11,13-14,18,22,36H,7-8,12H2,1-2H3,(H,29,30,32)/t18-,22-/m0/s1.
What are the key properties of (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol?
(3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol has a molecular weight of 500.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-fluoro-1-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrimido[5,4-d]pyrimidin-6-yl]piperidin-3-ol is sourced from PubChem (CID 167318682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).