2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

C28H30FN9O — CID 177269590

IUPAC2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESOCCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
InChIInChI=1S/C28H30FN9O/c29-23-15-31-27(33-20-4-6-25(30-14-20)38-17-21-12-22(38)16-37(21)9-10-39)35-26(23)18-3-5-24-19(11-18)13-32-28(34-24)36-7-1-2-8-36/h3-6,11,13-15,21-22,39H,1-2,7-10,12,16-17H2,(H,31,33,35)/t21-,22-/m0/s1
InChIKeyFAUVGWZEHNGPFI-VXKWHMMOSA-N
MW527.61 g/mol
LogP3.22
Rot. Bonds7

About 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol

2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (PubChem CID 177269590) has the molecular formula C28H30FN9O and a molecular weight of 527.61 g/mol. Its IUPAC name is 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.

Molecular Properties

Compound Name2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
PubChem CID177269590
Molecular FormulaC28H30FN9O
Molecular Weight527.61 g/mol
Exact Mass527.26
IUPAC Name2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
SMILESOCCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1
InChIInChI=1S/C28H30FN9O/c29-23-15-31-27(33-20-4-6-25(30-14-20)38-17-21-12-22(38)16-37(21)9-10-39)35-26(23)18-3-5-24-19(11-18)13-32-28(34-24)36-7-1-2-8-36/h3-6,11,13-15,21-22,39H,1-2,7-10,12,16-17H2,(H,31,33,35)/t21-,22-/m0/s1
InChIKeyFAUVGWZEHNGPFI-VXKWHMMOSA-N
XLogP3.22
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The IUPAC name of 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol (CID 177269590) is 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol.
What is the SMILES notation for 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The canonical SMILES for 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is OCCN1C[C@@H]2C[C@H]1CN2c1ccc(Nc2ncc(F)c(-c3ccc4nc(N5CCCC5)ncc4c3)n2)cn1.
What is the InChIKey of 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
The InChIKey is FAUVGWZEHNGPFI-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H30FN9O/c29-23-15-31-27(33-20-4-6-25(30-14-20)38-17-21-12-22(38)16-37(21)9-10-39)35-26(23)18-3-5-24-19(11-18)13-32-28(34-24)36-7-1-2-8-36/h3-6,11,13-15,21-22,39H,1-2,7-10,12,16-17H2,(H,31,33,35)/t21-,22-/m0/s1.
What are the key properties of 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol?
2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol has a molecular weight of 527.61 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S)-5-[5-[[5-fluoro-4-(2-pyrrolidin-1-ylquinazolin-6-yl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol is sourced from PubChem (CID 177269590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).