2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

C29H30FN9O — CID 70954723

IUPAC2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(c4ncc(F)cn4)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C29H30FN9O/c1-18-13-32-28-36-24-10-20(14-31-17-24)2-3-21-12-23(35-27(18)38-28)4-5-25(21)37-26(40)11-19-6-8-39(9-7-19)29-33-15-22(30)16-34-29/h4-5,10,12-17,19H,2-3,6-9,11H2,1H3,(H,37,40)(H2,32,35,36,38)
InChIKeyQGFGIRCRZMEAGO-UHFFFAOYSA-N
MW539.62 g/mol
LogP4.94
Rot. Bonds4

About 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide

2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (PubChem CID 70954723) has the molecular formula C29H30FN9O and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.

Molecular Properties

Compound Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
PubChem CID70954723
Molecular FormulaC29H30FN9O
Molecular Weight539.62 g/mol
Exact Mass539.26
IUPAC Name2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide
SMILESCc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(c4ncc(F)cn4)CC3)c(c1)CCc1cncc(c1)N2
InChIInChI=1S/C29H30FN9O/c1-18-13-32-28-36-24-10-20(14-31-17-24)2-3-21-12-23(35-27(18)38-28)4-5-25(21)37-26(40)11-19-6-8-39(9-7-19)29-33-15-22(30)16-34-29/h4-5,10,12-17,19H,2-3,6-9,11H2,1H3,(H,37,40)(H2,32,35,36,38)
InChIKeyQGFGIRCRZMEAGO-UHFFFAOYSA-N
XLogP4.94
TPSA120.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The IUPAC name of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide (CID 70954723) is 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide.
What is the SMILES notation for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The canonical SMILES for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is Cc1cnc2nc1Nc1ccc(NC(=O)CC3CCN(c4ncc(F)cn4)CC3)c(c1)CCc1cncc(c1)N2.
What is the InChIKey of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
The InChIKey is QGFGIRCRZMEAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN9O/c1-18-13-32-28-36-24-10-20(14-31-17-24)2-3-21-12-23(35-27(18)38-28)4-5-25(21)37-26(40)11-19-6-8-39(9-7-19)29-33-15-22(30)16-34-29/h4-5,10,12-17,19H,2-3,6-9,11H2,1H3,(H,37,40)(H2,32,35,36,38).
What are the key properties of 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide?
2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide has a molecular weight of 539.62 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-N-(6-methyl-2,4,8,18,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),3,5,7(22),9(21),10,12,16(20),17-nonaen-12-yl)acetamide is sourced from PubChem (CID 70954723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).