2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide

C28H34F3N9O3 — CID 121409434

IUPAC2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(N2CCC(c3[nH]nc4nccc(OCCN(C)C)c34)CC2)nc(OCC2(C#N)CC2)n1)C(F)(F)F
InChIInChI=1S/C28H34F3N9O3/c1-17(28(29,30)31)34-25(41)19-14-21(36-26(35-19)43-16-27(15-32)7-8-27)40-10-5-18(6-11-40)23-22-20(42-13-12-39(2)3)4-9-33-24(22)38-37-23/h4,9,14,17-18H,5-8,10-13,16H2,1-3H3,(H,34,41)(H,33,37,38)/t17-/m0/s1
InChIKeyRDHZVJJDVRYRNG-KRWDZBQOSA-N
MW601.63 g/mol
LogP3.44
Rot. Bonds11

About 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide

2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide (PubChem CID 121409434) has the molecular formula C28H34F3N9O3 and a molecular weight of 601.63 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide
PubChem CID121409434
Molecular FormulaC28H34F3N9O3
Molecular Weight601.63 g/mol
Exact Mass601.27
IUPAC Name2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@H](NC(=O)c1cc(N2CCC(c3[nH]nc4nccc(OCCN(C)C)c34)CC2)nc(OCC2(C#N)CC2)n1)C(F)(F)F
InChIInChI=1S/C28H34F3N9O3/c1-17(28(29,30)31)34-25(41)19-14-21(36-26(35-19)43-16-27(15-32)7-8-27)40-10-5-18(6-11-40)23-22-20(42-13-12-39(2)3)4-9-33-24(22)38-37-23/h4,9,14,17-18H,5-8,10-13,16H2,1-3H3,(H,34,41)(H,33,37,38)/t17-/m0/s1
InChIKeyRDHZVJJDVRYRNG-KRWDZBQOSA-N
XLogP3.44
TPSA145.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.63
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide (CID 121409434) is 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide is C[C@H](NC(=O)c1cc(N2CCC(c3[nH]nc4nccc(OCCN(C)C)c34)CC2)nc(OCC2(C#N)CC2)n1)C(F)(F)F.
What is the InChIKey of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is RDHZVJJDVRYRNG-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H34F3N9O3/c1-17(28(29,30)31)34-25(41)19-14-21(36-26(35-19)43-16-27(15-32)7-8-27)40-10-5-18(6-11-40)23-22-20(42-13-12-39(2)3)4-9-33-24(22)38-37-23/h4,9,14,17-18H,5-8,10-13,16H2,1-3H3,(H,34,41)(H,33,37,38)/t17-/m0/s1.
What are the key properties of 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide?
2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 601.63 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).