benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate

C33H34FN9O4 — CID 153347578

IUPACbenzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C33H34FN9O4/c1-46-31-38-16-25(17-39-31)23-7-12-28(36-14-23)43(32(45)47-18-22-5-3-2-4-6-22)27-10-8-26(9-11-27)40-30-37-15-24(13-35)29(41-30)42-19-33(34,20-42)21-44/h2-7,12,14-17,26-27,44H,8-11,18-21H2,1H3,(H,37,40,41)
InChIKeyVMILTQWGRARZRS-UHFFFAOYSA-N
MW639.69 g/mol
LogP4.30
Rot. Bonds10

About benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate

benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (PubChem CID 153347578) has the molecular formula C33H34FN9O4 and a molecular weight of 639.69 g/mol. Its IUPAC name is benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
PubChem CID153347578
Molecular FormulaC33H34FN9O4
Molecular Weight639.69 g/mol
Exact Mass639.27
IUPAC Namebenzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate
SMILESCOc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C33H34FN9O4/c1-46-31-38-16-25(17-39-31)23-7-12-28(36-14-23)43(32(45)47-18-22-5-3-2-4-6-22)27-10-8-26(9-11-27)40-30-37-15-24(13-35)29(41-30)42-19-33(34,20-42)21-44/h2-7,12,14-17,26-27,44H,8-11,18-21H2,1H3,(H,37,40,41)
InChIKeyVMILTQWGRARZRS-UHFFFAOYSA-N
XLogP4.30
TPSA162.51 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.69
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The IUPAC name of benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate (CID 153347578) is benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is COc1ncc(-c2ccc(N(C(=O)OCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1.
What is the InChIKey of benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
The InChIKey is VMILTQWGRARZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN9O4/c1-46-31-38-16-25(17-39-31)23-7-12-28(36-14-23)43(32(45)47-18-22-5-3-2-4-6-22)27-10-8-26(9-11-27)40-30-37-15-24(13-35)29(41-30)42-19-33(34,20-42)21-44/h2-7,12,14-17,26-27,44H,8-11,18-21H2,1H3,(H,37,40,41).
What are the key properties of benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate?
benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate has a molecular weight of 639.69 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-methoxypyrimidin-5-yl)-2-pyridinyl]carbamate is sourced from PubChem (CID 153347578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).