1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide

C16H24ClN5O — CID 90039513

IUPAC1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide
SMILESCC(c1nc(NC2CCN(C)CC2)ncc1Cl)C1(C(N)=O)CC1
InChIInChI=1S/C16H24ClN5O/c1-10(16(5-6-16)14(18)23)13-12(17)9-19-15(21-13)20-11-3-7-22(2)8-4-11/h9-11H,3-8H2,1-2H3,(H2,18,23)(H,19,20,21)
InChIKeyQEPAUFWPADFHGE-UHFFFAOYSA-N
MW337.86 g/mol
LogP2.01
Rot. Bonds5

About 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide

1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide (PubChem CID 90039513) has the molecular formula C16H24ClN5O and a molecular weight of 337.86 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide
PubChem CID90039513
Molecular FormulaC16H24ClN5O
Molecular Weight337.86 g/mol
Exact Mass337.17
IUPAC Name1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide
SMILESCC(c1nc(NC2CCN(C)CC2)ncc1Cl)C1(C(N)=O)CC1
InChIInChI=1S/C16H24ClN5O/c1-10(16(5-6-16)14(18)23)13-12(17)9-19-15(21-13)20-11-3-7-22(2)8-4-11/h9-11H,3-8H2,1-2H3,(H2,18,23)(H,19,20,21)
InChIKeyQEPAUFWPADFHGE-UHFFFAOYSA-N
XLogP2.01
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide (CID 90039513) is 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide is CC(c1nc(NC2CCN(C)CC2)ncc1Cl)C1(C(N)=O)CC1.
What is the InChIKey of 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide?
The InChIKey is QEPAUFWPADFHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN5O/c1-10(16(5-6-16)14(18)23)13-12(17)9-19-15(21-13)20-11-3-7-22(2)8-4-11/h9-11H,3-8H2,1-2H3,(H2,18,23)(H,19,20,21).
What are the key properties of 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide?
1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 337.86 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90039513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).