(3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol

C23H31FN8O2 — CID 122509900

IUPAC(3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol
SMILESCCC(C)n1nc(N2CCC(O)C2)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21
InChIInChI=1S/C23H31FN8O2/c1-3-14(2)32-18-10-21(26-11-16(18)22(29-32)30-8-5-15(33)12-30)27-20-4-7-25-23(28-20)31-9-6-19(34)17(24)13-31/h4,7,10-11,14-15,17,19,33-34H,3,5-6,8-9,12-13H2,1-2H3,(H,25,26,27,28)/t14?,15?,17-,19+/m1/s1
InChIKeyYJVQFUDUNXPTTN-XVDPQKCLSA-N
MW470.55 g/mol
LogP2.42
Rot. Bonds6

About (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol

(3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol (PubChem CID 122509900) has the molecular formula C23H31FN8O2 and a molecular weight of 470.55 g/mol. Its IUPAC name is (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol
PubChem CID122509900
Molecular FormulaC23H31FN8O2
Molecular Weight470.55 g/mol
Exact Mass470.26
IUPAC Name(3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol
SMILESCCC(C)n1nc(N2CCC(O)C2)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21
InChIInChI=1S/C23H31FN8O2/c1-3-14(2)32-18-10-21(26-11-16(18)22(29-32)30-8-5-15(33)12-30)27-20-4-7-25-23(28-20)31-9-6-19(34)17(24)13-31/h4,7,10-11,14-15,17,19,33-34H,3,5-6,8-9,12-13H2,1-2H3,(H,25,26,27,28)/t14?,15?,17-,19+/m1/s1
InChIKeyYJVQFUDUNXPTTN-XVDPQKCLSA-N
XLogP2.42
TPSA115.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol?
The IUPAC name of (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol (CID 122509900) is (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol.
What is the SMILES notation for (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol?
The canonical SMILES for (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol is CCC(C)n1nc(N2CCC(O)C2)c2cnc(Nc3ccnc(N4CC[C@H](O)[C@H](F)C4)n3)cc21.
What is the InChIKey of (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol?
The InChIKey is YJVQFUDUNXPTTN-XVDPQKCLSA-N. The full InChI is InChI=1S/C23H31FN8O2/c1-3-14(2)32-18-10-21(26-11-16(18)22(29-32)30-8-5-15(33)12-30)27-20-4-7-25-23(28-20)31-9-6-19(34)17(24)13-31/h4,7,10-11,14-15,17,19,33-34H,3,5-6,8-9,12-13H2,1-2H3,(H,25,26,27,28)/t14?,15?,17-,19+/m1/s1.
What are the key properties of (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol?
(3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol has a molecular weight of 470.55 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[4-[[1-butan-2-yl-3-(3-hydroxypyrrolidin-1-yl)pyrazolo[4,3-c]pyridin-6-yl]amino]pyrimidin-2-yl]-3-fluoropiperidin-4-ol is sourced from PubChem (CID 122509900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).