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

C27H32F3N9O3 — CID 145103371

IUPAC2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
SMILESCN(C)CCOc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)NCC(F)(F)F)nc(OCC5(C#N)CC5)n4)CC3)c12
InChIInChI=1S/C27H32F3N9O3/c1-38(2)11-12-41-19-3-8-32-23-21(19)22(36-37-23)17-4-9-39(10-5-17)20-13-18(24(40)33-15-27(28,29)30)34-25(35-20)42-16-26(14-31)6-7-26/h3,8,13,17H,4-7,9-12,15-16H2,1-2H3,(H,33,40)(H,32,36,37)
InChIKeyKMDIMUQQVRSOCY-UHFFFAOYSA-N
MW587.61 g/mol
LogP3.05
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide (PubChem CID 145103371) has the molecular formula C27H32F3N9O3 and a molecular weight of 587.61 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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
PubChem CID145103371
Molecular FormulaC27H32F3N9O3
Molecular Weight587.61 g/mol
Exact Mass587.26
IUPAC Name2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide
SMILESCN(C)CCOc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)NCC(F)(F)F)nc(OCC5(C#N)CC5)n4)CC3)c12
InChIInChI=1S/C27H32F3N9O3/c1-38(2)11-12-41-19-3-8-32-23-21(19)22(36-37-23)17-4-9-39(10-5-17)20-13-18(24(40)33-15-27(28,29)30)34-25(35-20)42-16-26(14-31)6-7-26/h3,8,13,17H,4-7,9-12,15-16H2,1-2H3,(H,33,40)(H,32,36,37)
InChIKeyKMDIMUQQVRSOCY-UHFFFAOYSA-N
XLogP3.05
TPSA145.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.61
LogP ≤ 53.05
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-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide with MolForge

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Related Compounds

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CID 121408977
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CID 121409171
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US9593097, Example 422
CID 121409451
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US9593097, Example 432
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US9593097, Example 366
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US9593097, Example 463
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US9593097, Example 404
CID 121409016

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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide (CID 145103371) is 2-[(1-cyanocyclopropyl)methoxy]-6-[4-[4-[2-(dimethylamino)ethoxy]-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]-N-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide is CN(C)CCOc1ccnc2n[nH]c(C3CCN(c4cc(C(=O)NCC(F)(F)F)nc(OCC5(C#N)CC5)n4)CC3)c12.
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-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide?
The InChIKey is KMDIMUQQVRSOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N9O3/c1-38(2)11-12-41-19-3-8-32-23-21(19)22(36-37-23)17-4-9-39(10-5-17)20-13-18(24(40)33-15-27(28,29)30)34-25(35-20)42-16-26(14-31)6-7-26/h3,8,13,17H,4-7,9-12,15-16H2,1-2H3,(H,33,40)(H,32,36,37).
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide has a molecular weight of 587.61 g/mol, XLogP of 3.05, 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-(2,2,2-trifluoroethyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 145103371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).