2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C23H30F2N6O2 — CID 156792546

IUPAC2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCc1ccc(CN(c2ncnc(NCC3CCN(CC(N)=O)CC3O)c2F)C2CC2)c(F)c1
InChIInChI=1S/C23H30F2N6O2/c1-14-2-3-16(18(24)8-14)10-31(17-4-5-17)23-21(25)22(28-13-29-23)27-9-15-6-7-30(11-19(15)32)12-20(26)33/h2-3,8,13,15,17,19,32H,4-7,9-12H2,1H3,(H2,26,33)(H,27,28,29)
InChIKeyHZJSQAQMSFTAOJ-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.81
Rot. Bonds9

About 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156792546) has the molecular formula C23H30F2N6O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156792546
Molecular FormulaC23H30F2N6O2
Molecular Weight460.53 g/mol
Exact Mass460.24
IUPAC Name2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCc1ccc(CN(c2ncnc(NCC3CCN(CC(N)=O)CC3O)c2F)C2CC2)c(F)c1
InChIInChI=1S/C23H30F2N6O2/c1-14-2-3-16(18(24)8-14)10-31(17-4-5-17)23-21(25)22(28-13-29-23)27-9-15-6-7-30(11-19(15)32)12-20(26)33/h2-3,8,13,15,17,19,32H,4-7,9-12H2,1H3,(H2,26,33)(H,27,28,29)
InChIKeyHZJSQAQMSFTAOJ-UHFFFAOYSA-N
XLogP1.81
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The IUPAC name of 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156792546) is 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.
What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is Cc1ccc(CN(c2ncnc(NCC3CCN(CC(N)=O)CC3O)c2F)C2CC2)c(F)c1.
What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
The InChIKey is HZJSQAQMSFTAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N6O2/c1-14-2-3-16(18(24)8-14)10-31(17-4-5-17)23-21(25)22(28-13-29-23)27-9-15-6-7-30(11-19(15)32)12-20(26)33/h2-3,8,13,15,17,19,32H,4-7,9-12H2,1H3,(H2,26,33)(H,27,28,29).
What are the key properties of 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?
2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 460.53 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[6-[cyclopropyl-[(2-fluoro-4-methylphenyl)methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156792546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).