2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

C23H27F2N7O3 — CID 121409188

IUPAC2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](CO)NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2CC2(F)F)n1
InChIInChI=1S/C23H27F2N7O3/c1-13(11-33)27-21(34)17-9-18(29-22(28-17)35-12-15-10-23(15,24)25)32-7-4-14(5-8-32)19-16-3-2-6-26-20(16)31-30-19/h2-3,6,9,13-15,33H,4-5,7-8,10-12H2,1H3,(H,27,34)(H,26,30,31)/t13-,15?/m1/s1
InChIKeyDHNWRHMMBUFFTO-AFYYWNPRSA-N
MW487.51 g/mol
LogP2.28
Rot. Bonds8

About 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide

2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 121409188) has the molecular formula C23H27F2N7O3 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID121409188
Molecular FormulaC23H27F2N7O3
Molecular Weight487.51 g/mol
Exact Mass487.21
IUPAC Name2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@H](CO)NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2CC2(F)F)n1
InChIInChI=1S/C23H27F2N7O3/c1-13(11-33)27-21(34)17-9-18(29-22(28-17)35-12-15-10-23(15,24)25)32-7-4-14(5-8-32)19-16-3-2-6-26-20(16)31-30-19/h2-3,6,9,13-15,33H,4-5,7-8,10-12H2,1H3,(H,27,34)(H,26,30,31)/t13-,15?/m1/s1
InChIKeyDHNWRHMMBUFFTO-AFYYWNPRSA-N
XLogP2.28
TPSA129.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide (CID 121409188) is 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is C[C@H](CO)NC(=O)c1cc(N2CCC(c3[nH]nc4ncccc34)CC2)nc(OCC2CC2(F)F)n1.
What is the InChIKey of 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is DHNWRHMMBUFFTO-AFYYWNPRSA-N. The full InChI is InChI=1S/C23H27F2N7O3/c1-13(11-33)27-21(34)17-9-18(29-22(28-17)35-12-15-10-23(15,24)25)32-7-4-14(5-8-32)19-16-3-2-6-26-20(16)31-30-19/h2-3,6,9,13-15,33H,4-5,7-8,10-12H2,1H3,(H,27,34)(H,26,30,31)/t13-,15?/m1/s1.
What are the key properties of 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide?
2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-1-hydroxypropan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).