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

C24H30FN7O2 — CID 90183755

IUPAC1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one
SMILESCCC(C)n1cc(N2CCCC2=O)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21
InChIInChI=1S/C24H30FN7O2/c1-3-15(2)32-14-19(31-9-4-5-23(31)34)16-12-27-22(11-18(16)32)28-21-6-8-26-24(29-21)30-10-7-20(33)17(25)13-30/h6,8,11-12,14-15,17,20,33H,3-5,7,9-10,13H2,1-2H3,(H,26,27,28,29)/t15?,17-,20+/m0/s1
InChIKeyQNXZZRIIMNCVTG-SLCQCKNWSA-N
MW467.55 g/mol
LogP3.58
Rot. Bonds6

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

1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one (PubChem CID 90183755) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one
PubChem CID90183755
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Name1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one
SMILESCCC(C)n1cc(N2CCCC2=O)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc21
InChIInChI=1S/C24H30FN7O2/c1-3-15(2)32-14-19(31-9-4-5-23(31)34)16-12-27-22(11-18(16)32)28-21-6-8-26-24(29-21)30-10-7-20(33)17(25)13-30/h6,8,11-12,14-15,17,20,33H,3-5,7,9-10,13H2,1-2H3,(H,26,27,28,29)/t15?,17-,20+/m0/s1
InChIKeyQNXZZRIIMNCVTG-SLCQCKNWSA-N
XLogP3.58
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one (CID 90183755) is 1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one is CCC(C)n1cc(N2CCCC2=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-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one?
The InChIKey is QNXZZRIIMNCVTG-SLCQCKNWSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-3-15(2)32-14-19(31-9-4-5-23(31)34)16-12-27-22(11-18(16)32)28-21-6-8-26-24(29-21)30-10-7-20(33)17(25)13-30/h6,8,11-12,14-15,17,20,33H,3-5,7,9-10,13H2,1-2H3,(H,26,27,28,29)/t15?,17-,20+/m0/s1.
What are the key properties of 1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one?
1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one has a molecular weight of 467.55 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-butan-2-yl-6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]pyrrolo[3,2-c]pyridin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 90183755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).