N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine

C27H32FN9O2S — CID 130320487

IUPACN-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
SMILESCCN1C2CCC1CN(S(=O)(=O)c1ccc(Nc3ncc(F)c(-c4cnc5nc(C)n(C(C)C)c5c4)n3)nc1)C2
InChIInChI=1S/C27H32FN9O2S/c1-5-36-19-6-7-20(36)15-35(14-19)40(38,39)21-8-9-24(29-12-21)33-27-31-13-22(28)25(34-27)18-10-23-26(30-11-18)32-17(4)37(23)16(2)3/h8-13,16,19-20H,5-7,14-15H2,1-4H3,(H,29,31,33,34)
InChIKeyOHQTVVOGIIRXNP-UHFFFAOYSA-N
MW565.68 g/mol
LogP3.91
Rot. Bonds7

About N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine

N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine (PubChem CID 130320487) has the molecular formula C27H32FN9O2S and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
PubChem CID130320487
Molecular FormulaC27H32FN9O2S
Molecular Weight565.68 g/mol
Exact Mass565.24
IUPAC NameN-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
SMILESCCN1C2CCC1CN(S(=O)(=O)c1ccc(Nc3ncc(F)c(-c4cnc5nc(C)n(C(C)C)c5c4)n3)nc1)C2
InChIInChI=1S/C27H32FN9O2S/c1-5-36-19-6-7-20(36)15-35(14-19)40(38,39)21-8-9-24(29-12-21)33-27-31-13-22(28)25(34-27)18-10-23-26(30-11-18)32-17(4)37(23)16(2)3/h8-13,16,19-20H,5-7,14-15H2,1-4H3,(H,29,31,33,34)
InChIKeyOHQTVVOGIIRXNP-UHFFFAOYSA-N
XLogP3.91
TPSA122.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine (CID 130320487) is N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine is CCN1C2CCC1CN(S(=O)(=O)c1ccc(Nc3ncc(F)c(-c4cnc5nc(C)n(C(C)C)c5c4)n3)nc1)C2.
What is the InChIKey of N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The InChIKey is OHQTVVOGIIRXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9O2S/c1-5-36-19-6-7-20(36)15-35(14-19)40(38,39)21-8-9-24(29-12-21)33-27-31-13-22(28)25(34-27)18-10-23-26(30-11-18)32-17(4)37(23)16(2)3/h8-13,16,19-20H,5-7,14-15H2,1-4H3,(H,29,31,33,34).
What are the key properties of N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine has a molecular weight of 565.68 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfonyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 130320487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).