[(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol

C22H25F2N7O2 — CID 167049799

IUPAC[(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol
SMILESCOc1nc2c(cc1Nc1ncc3ccnc(N4CC(F)(F)C[C@H]4CO)c3n1)CN(C)CC2
InChIInChI=1S/C22H25F2N7O2/c1-30-6-4-16-14(10-30)7-17(20(27-16)33-2)28-21-26-9-13-3-5-25-19(18(13)29-21)31-12-22(23,24)8-15(31)11-32/h3,5,7,9,15,32H,4,6,8,10-12H2,1-2H3,(H,26,28,29)/t15-/m0/s1
InChIKeyASFJNKNQAQLATC-HNNXBMFYSA-N
MW457.49 g/mol
LogP2.37
Rot. Bonds5

About [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol

[(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol (PubChem CID 167049799) has the molecular formula C22H25F2N7O2 and a molecular weight of 457.49 g/mol. Its IUPAC name is [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol
PubChem CID167049799
Molecular FormulaC22H25F2N7O2
Molecular Weight457.49 g/mol
Exact Mass457.20
IUPAC Name[(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol
SMILESCOc1nc2c(cc1Nc1ncc3ccnc(N4CC(F)(F)C[C@H]4CO)c3n1)CN(C)CC2
InChIInChI=1S/C22H25F2N7O2/c1-30-6-4-16-14(10-30)7-17(20(27-16)33-2)28-21-26-9-13-3-5-25-19(18(13)29-21)31-12-22(23,24)8-15(31)11-32/h3,5,7,9,15,32H,4,6,8,10-12H2,1-2H3,(H,26,28,29)/t15-/m0/s1
InChIKeyASFJNKNQAQLATC-HNNXBMFYSA-N
XLogP2.37
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol (CID 167049799) is [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol is COc1nc2c(cc1Nc1ncc3ccnc(N4CC(F)(F)C[C@H]4CO)c3n1)CN(C)CC2.
What is the InChIKey of [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol?
The InChIKey is ASFJNKNQAQLATC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25F2N7O2/c1-30-6-4-16-14(10-30)7-17(20(27-16)33-2)28-21-26-9-13-3-5-25-19(18(13)29-21)31-12-22(23,24)8-15(31)11-32/h3,5,7,9,15,32H,4,6,8,10-12H2,1-2H3,(H,26,28,29)/t15-/m0/s1.
What are the key properties of [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol?
[(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol has a molecular weight of 457.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-difluoro-1-[2-[(2-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167049799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).