1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one

C22H28FN9O2 — CID 122509909

IUPAC1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one
SMILESCCC(C)n1nc(N2CCNC2=O)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21
InChIInChI=1S/C22H28FN9O2/c1-3-13(2)32-16-10-19(26-11-14(16)20(29-32)31-9-7-25-22(31)34)27-18-4-6-24-21(28-18)30-8-5-17(33)15(23)12-30/h4,6,10-11,13,15,17,33H,3,5,7-9,12H2,1-2H3,(H,25,34)(H,24,26,27,28)/t13?,15-,17+/m1/s1
InChIKeyPHFGGFQSMKSVBE-RHBCBLIFSA-N
MW469.53 g/mol
LogP2.37
Rot. Bonds6

About 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one

1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one (PubChem CID 122509909) has the molecular formula C22H28FN9O2 and a molecular weight of 469.53 g/mol. Its IUPAC name is 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one
PubChem CID122509909
Molecular FormulaC22H28FN9O2
Molecular Weight469.53 g/mol
Exact Mass469.23
IUPAC Name1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one
SMILESCCC(C)n1nc(N2CCNC2=O)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21
InChIInChI=1S/C22H28FN9O2/c1-3-13(2)32-16-10-19(26-11-14(16)20(29-32)31-9-7-25-22(31)34)27-18-4-6-24-21(28-18)30-8-5-17(33)15(23)12-30/h4,6,10-11,13,15,17,33H,3,5,7-9,12H2,1-2H3,(H,25,34)(H,24,26,27,28)/t13?,15-,17+/m1/s1
InChIKeyPHFGGFQSMKSVBE-RHBCBLIFSA-N
XLogP2.37
TPSA124.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one?
The IUPAC name of 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one (CID 122509909) is 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one?
The canonical SMILES for 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one is CCC(C)n1nc(N2CCNC2=O)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21.
What is the InChIKey of 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one?
The InChIKey is PHFGGFQSMKSVBE-RHBCBLIFSA-N. The full InChI is InChI=1S/C22H28FN9O2/c1-3-13(2)32-16-10-19(26-11-14(16)20(29-32)31-9-7-25-22(31)34)27-18-4-6-24-21(28-18)30-8-5-17(33)15(23)12-30/h4,6,10-11,13,15,17,33H,3,5,7-9,12H2,1-2H3,(H,25,34)(H,24,26,27,28)/t13?,15-,17+/m1/s1.
What are the key properties of 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one?
1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one has a molecular weight of 469.53 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butan-2-yl-6-[[2-[(3R,4S)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrazolo[4,3-c]pyridin-3-yl]imidazolidin-2-one is sourced from PubChem (CID 122509909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).