N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C17H14BrF2N5O — CID 137424183

IUPACN-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFc1cc(NC2=NCCCN2)cc(F)c1Oc1ccnc2[nH]cc(Br)c12
InChIInChI=1S/C17H14BrF2N5O/c18-10-8-24-16-14(10)13(2-5-21-16)26-15-11(19)6-9(7-12(15)20)25-17-22-3-1-4-23-17/h2,5-8H,1,3-4H2,(H,21,24)(H2,22,23,25)
InChIKeyIHSCZUXMJSQREA-UHFFFAOYSA-N
MW422.23 g/mol
LogP4.16
Rot. Bonds3

About N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 137424183) has the molecular formula C17H14BrF2N5O and a molecular weight of 422.23 g/mol. Its IUPAC name is N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID137424183
Molecular FormulaC17H14BrF2N5O
Molecular Weight422.23 g/mol
Exact Mass421.03
IUPAC NameN-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFc1cc(NC2=NCCCN2)cc(F)c1Oc1ccnc2[nH]cc(Br)c12
InChIInChI=1S/C17H14BrF2N5O/c18-10-8-24-16-14(10)13(2-5-21-16)26-15-11(19)6-9(7-12(15)20)25-17-22-3-1-4-23-17/h2,5-8H,1,3-4H2,(H,21,24)(H2,22,23,25)
InChIKeyIHSCZUXMJSQREA-UHFFFAOYSA-N
XLogP4.16
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 137424183) is N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Fc1cc(NC2=NCCCN2)cc(F)c1Oc1ccnc2[nH]cc(Br)c12.
What is the InChIKey of N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is IHSCZUXMJSQREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N5O/c18-10-8-24-16-14(10)13(2-5-21-16)26-15-11(19)6-9(7-12(15)20)25-17-22-3-1-4-23-17/h2,5-8H,1,3-4H2,(H,21,24)(H2,22,23,25).
What are the key properties of N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 422.23 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromo-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 137424183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).