(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

C13H17ClFN5O — CID 89086718

IUPAC(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNCC1CC2CC1[C@@H](Nc1nc(Cl)ncc1F)[C@H]2C(N)=O
InChIInChI=1S/C13H17ClFN5O/c14-13-18-4-8(15)12(20-13)19-10-7-2-5(1-6(7)3-16)9(10)11(17)21/h4-7,9-10H,1-3,16H2,(H2,17,21)(H,18,19,20)/t5?,6?,7?,9-,10+/m0/s1
InChIKeyNPQHXCZMZVHDEC-XYBFWYFQSA-N
MW313.76 g/mol
LogP0.77
Rot. Bonds4

About (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 89086718) has the molecular formula C13H17ClFN5O and a molecular weight of 313.76 g/mol. Its IUPAC name is (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID89086718
Molecular FormulaC13H17ClFN5O
Molecular Weight313.76 g/mol
Exact Mass313.11
IUPAC Name(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESNCC1CC2CC1[C@@H](Nc1nc(Cl)ncc1F)[C@H]2C(N)=O
InChIInChI=1S/C13H17ClFN5O/c14-13-18-4-8(15)12(20-13)19-10-7-2-5(1-6(7)3-16)9(10)11(17)21/h4-7,9-10H,1-3,16H2,(H2,17,21)(H,18,19,20)/t5?,6?,7?,9-,10+/m0/s1
InChIKeyNPQHXCZMZVHDEC-XYBFWYFQSA-N
XLogP0.77
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 89086718) is (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is NCC1CC2CC1[C@@H](Nc1nc(Cl)ncc1F)[C@H]2C(N)=O.
What is the InChIKey of (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NPQHXCZMZVHDEC-XYBFWYFQSA-N. The full InChI is InChI=1S/C13H17ClFN5O/c14-13-18-4-8(15)12(20-13)19-10-7-2-5(1-6(7)3-16)9(10)11(17)21/h4-7,9-10H,1-3,16H2,(H2,17,21)(H,18,19,20)/t5?,6?,7?,9-,10+/m0/s1.
What are the key properties of (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 313.76 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 89086718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).