6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C25H30BrF2N5O — CID 151391845

IUPAC6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(OCC2CCC(F)(F)CC2)nc2c1cc(Br)n2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C25H30BrF2N5O/c26-21-13-20-22(29)30-24(34-16-19-7-9-25(27,28)10-8-19)31-23(20)33(21)15-18-5-3-17(4-6-18)14-32-11-1-2-12-32/h3-6,13,19H,1-2,7-12,14-16H2,(H2,29,30,31)
InChIKeyOUPOXZMGYVHQPA-UHFFFAOYSA-N
MW534.45 g/mol
LogP5.62
Rot. Bonds7

About 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine

6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 151391845) has the molecular formula C25H30BrF2N5O and a molecular weight of 534.45 g/mol. Its IUPAC name is 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID151391845
Molecular FormulaC25H30BrF2N5O
Molecular Weight534.45 g/mol
Exact Mass533.16
IUPAC Name6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1nc(OCC2CCC(F)(F)CC2)nc2c1cc(Br)n2Cc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C25H30BrF2N5O/c26-21-13-20-22(29)30-24(34-16-19-7-9-25(27,28)10-8-19)31-23(20)33(21)15-18-5-3-17(4-6-18)14-32-11-1-2-12-32/h3-6,13,19H,1-2,7-12,14-16H2,(H2,29,30,31)
InChIKeyOUPOXZMGYVHQPA-UHFFFAOYSA-N
XLogP5.62
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.45
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 151391845) is 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1nc(OCC2CCC(F)(F)CC2)nc2c1cc(Br)n2Cc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is OUPOXZMGYVHQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrF2N5O/c26-21-13-20-22(29)30-24(34-16-19-7-9-25(27,28)10-8-19)31-23(20)33(21)15-18-5-3-17(4-6-18)14-32-11-1-2-12-32/h3-6,13,19H,1-2,7-12,14-16H2,(H2,29,30,31).
What are the key properties of 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 534.45 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4,4-difluorocyclohexyl)methoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 151391845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).