5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine

C17H17BrClFN4O — CID 154872683

IUPAC5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)c(Br)c(N[C@@H]2CC3(CCCC3)Oc3ccc(F)cc32)n1
InChIInChI=1S/C17H17BrClFN4O/c18-13-14(19)23-16(21)24-15(13)22-11-8-17(5-1-2-6-17)25-12-4-3-9(20)7-10(11)12/h3-4,7,11H,1-2,5-6,8H2,(H3,21,22,23,24)/t11-/m1/s1
InChIKeyQKKFZORLGXAHGS-LLVKDONJSA-N
MW427.71 g/mol
LogP4.86
Rot. Bonds2

About 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine

5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine (PubChem CID 154872683) has the molecular formula C17H17BrClFN4O and a molecular weight of 427.71 g/mol. Its IUPAC name is 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine
PubChem CID154872683
Molecular FormulaC17H17BrClFN4O
Molecular Weight427.71 g/mol
Exact Mass426.03
IUPAC Name5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)c(Br)c(N[C@@H]2CC3(CCCC3)Oc3ccc(F)cc32)n1
InChIInChI=1S/C17H17BrClFN4O/c18-13-14(19)23-16(21)24-15(13)22-11-8-17(5-1-2-6-17)25-12-4-3-9(20)7-10(11)12/h3-4,7,11H,1-2,5-6,8H2,(H3,21,22,23,24)/t11-/m1/s1
InChIKeyQKKFZORLGXAHGS-LLVKDONJSA-N
XLogP4.86
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.71
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine (CID 154872683) is 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine is Nc1nc(Cl)c(Br)c(N[C@@H]2CC3(CCCC3)Oc3ccc(F)cc32)n1.
What is the InChIKey of 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine?
The InChIKey is QKKFZORLGXAHGS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17BrClFN4O/c18-13-14(19)23-16(21)24-15(13)22-11-8-17(5-1-2-6-17)25-12-4-3-9(20)7-10(11)12/h3-4,7,11H,1-2,5-6,8H2,(H3,21,22,23,24)/t11-/m1/s1.
What are the key properties of 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine?
5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine has a molecular weight of 427.71 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-4-N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 154872683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).