cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide

C13H18ClFN4O — CID 59361827

IUPACcis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H18ClFN4O/c1-7(2)17-12(20)8-4-3-5-10(8)18-11-9(15)6-16-13(14)19-11/h6-8,10H,3-5H2,1-2H3,(H,17,20)(H,16,18,19)/t8-,10+/m0/s1
InChIKeyKQSUISORXMTGDF-WCBMZHEXSA-N
MW300.77 g/mol
LogP2.37
Rot. Bonds4

About cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide

cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide (PubChem CID 59361827) has the molecular formula C13H18ClFN4O and a molecular weight of 300.77 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide
PubChem CID59361827
Molecular FormulaC13H18ClFN4O
Molecular Weight300.77 g/mol
Exact Mass300.12
IUPAC Namecis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H18ClFN4O/c1-7(2)17-12(20)8-4-3-5-10(8)18-11-9(15)6-16-13(14)19-11/h6-8,10H,3-5H2,1-2H3,(H,17,20)(H,16,18,19)/t8-,10+/m0/s1
InChIKeyKQSUISORXMTGDF-WCBMZHEXSA-N
XLogP2.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide (CID 59361827) is cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1F.
What is the InChIKey of cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide?
The InChIKey is KQSUISORXMTGDF-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H18ClFN4O/c1-7(2)17-12(20)8-4-3-5-10(8)18-11-9(15)6-16-13(14)19-11/h6-8,10H,3-5H2,1-2H3,(H,17,20)(H,16,18,19)/t8-,10+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide?
cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide has a molecular weight of 300.77 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-N-propan-2-ylcyclopentane-1-carboxamide is sourced from PubChem (CID 59361827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).