4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

C25H23FN8O — CID 118729950

IUPAC4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CCOCC2)c1-c1ccccn1
InChIInChI=1S/C25H23FN8O/c1-15(32-25-18(13-27)24(28)30-14-31-25)22-21(20-4-2-3-7-29-20)23(34-8-10-35-11-9-34)17-12-16(26)5-6-19(17)33-22/h2-7,12,14-15H,8-11H2,1H3,(H3,28,30,31,32)/t15-/m0/s1
InChIKeySDKFQQGWZJBBHR-HNNXBMFYSA-N
MW470.51 g/mol
LogP3.69
Rot. Bonds5

About 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118729950) has the molecular formula C25H23FN8O and a molecular weight of 470.51 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID118729950
Molecular FormulaC25H23FN8O
Molecular Weight470.51 g/mol
Exact Mass470.20
IUPAC Name4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CCOCC2)c1-c1ccccn1
InChIInChI=1S/C25H23FN8O/c1-15(32-25-18(13-27)24(28)30-14-31-25)22-21(20-4-2-3-7-29-20)23(34-8-10-35-11-9-34)17-12-16(26)5-6-19(17)33-22/h2-7,12,14-15H,8-11H2,1H3,(H3,28,30,31,32)/t15-/m0/s1
InChIKeySDKFQQGWZJBBHR-HNNXBMFYSA-N
XLogP3.69
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile (CID 118729950) is 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CCOCC2)c1-c1ccccn1.
What is the InChIKey of 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is SDKFQQGWZJBBHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23FN8O/c1-15(32-25-18(13-27)24(28)30-14-31-25)22-21(20-4-2-3-7-29-20)23(34-8-10-35-11-9-34)17-12-16(26)5-6-19(17)33-22/h2-7,12,14-15H,8-11H2,1H3,(H3,28,30,31,32)/t15-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 470.51 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-(6-fluoro-4-morpholin-4-yl-3-pyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118729950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).