[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone

C42H44F2N12O6 — CID 159519271

IUPAC[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.COc1ccc(C(O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1
InChIInChI=1S/C21H23FN6O3.C21H21FN6O3/c2*1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21/h2-5,10-12,15,19,29H,6-9H2,1H3,(H2,23,24,27);2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27)
InChIKeyMBPHIVNJMWAZJV-UHFFFAOYSA-N
MW850.89 g/mol
LogP4.40
Rot. Bonds12

About [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone

[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 159519271) has the molecular formula C42H44F2N12O6 and a molecular weight of 850.89 g/mol. Its IUPAC name is [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID159519271
Molecular FormulaC42H44F2N12O6
Molecular Weight850.89 g/mol
Exact Mass850.35
IUPAC Name[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.COc1ccc(C(O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1
InChIInChI=1S/C21H23FN6O3.C21H21FN6O3/c2*1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21/h2-5,10-12,15,19,29H,6-9H2,1H3,(H2,23,24,27);2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27)
InChIKeyMBPHIVNJMWAZJV-UHFFFAOYSA-N
XLogP4.40
TPSA235.86 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.89
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone (CID 159519271) is [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.COc1ccc(C(O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.
What is the InChIKey of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is MBPHIVNJMWAZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3.C21H21FN6O3/c2*1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21/h2-5,10-12,15,19,29H,6-9H2,1H3,(H2,23,24,27);2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27).
What are the key properties of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone?
[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 850.89 g/mol, XLogP of 4.40, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanol;[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 159519271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).