N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

C21H30ClN5O2 — CID 172591591

IUPACN-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncc(Cl)c(C3CCCN(C(=O)C4CC4)C3)n2)CC1
InChIInChI=1S/C21H30ClN5O2/c1-13(28)24-16-6-8-17(9-7-16)25-21-23-11-18(22)19(26-21)15-3-2-10-27(12-15)20(29)14-4-5-14/h11,14-17H,2-10,12H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyTYYNVTQLFBBWFJ-UHFFFAOYSA-N
MW419.96 g/mol
LogP3.11
Rot. Bonds5

About N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide

N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 172591591) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
PubChem CID172591591
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC NameN-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2ncc(Cl)c(C3CCCN(C(=O)C4CC4)C3)n2)CC1
InChIInChI=1S/C21H30ClN5O2/c1-13(28)24-16-6-8-17(9-7-16)25-21-23-11-18(22)19(26-21)15-3-2-10-27(12-15)20(29)14-4-5-14/h11,14-17H,2-10,12H2,1H3,(H,24,28)(H,23,25,26)
InChIKeyTYYNVTQLFBBWFJ-UHFFFAOYSA-N
XLogP3.11
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide (CID 172591591) is N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2ncc(Cl)c(C3CCCN(C(=O)C4CC4)C3)n2)CC1.
What is the InChIKey of N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is TYYNVTQLFBBWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2/c1-13(28)24-16-6-8-17(9-7-16)25-21-23-11-18(22)19(26-21)15-3-2-10-27(12-15)20(29)14-4-5-14/h11,14-17H,2-10,12H2,1H3,(H,24,28)(H,23,25,26).
What are the key properties of N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide?
N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 419.96 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-[1-(cyclopropanecarbonyl)piperidin-3-yl]pyrimidin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 172591591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).