6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide

C27H34F2N8O4 — CID 121409186

IUPAC6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@H](CO)NC(=O)c1cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)nc(OC[C@H]2CC2(F)F)n1
InChIInChI=1S/C27H34F2N8O4/c1-16(12-38)33-25(39)20-8-23(35-26(34-20)41-14-19-9-27(19,28)29)37-5-3-17(4-6-37)13-40-22-7-18(10-31-24(22)30)21-11-36(2)15-32-21/h7-8,10-11,15-17,19,38H,3-6,9,12-14H2,1-2H3,(H2,30,31)(H,33,39)/t16-,19-/m1/s1
InChIKeyAVQBKTCVHJNRGY-VQIMIIECSA-N
MW572.62 g/mol
LogP2.29
Rot. Bonds11

About 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide

6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide (PubChem CID 121409186) has the molecular formula C27H34F2N8O4 and a molecular weight of 572.62 g/mol. Its IUPAC name is 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
PubChem CID121409186
Molecular FormulaC27H34F2N8O4
Molecular Weight572.62 g/mol
Exact Mass572.27
IUPAC Name6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide
SMILESC[C@H](CO)NC(=O)c1cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)nc(OC[C@H]2CC2(F)F)n1
InChIInChI=1S/C27H34F2N8O4/c1-16(12-38)33-25(39)20-8-23(35-26(34-20)41-14-19-9-27(19,28)29)37-5-3-17(4-6-37)13-40-22-7-18(10-31-24(22)30)21-11-36(2)15-32-21/h7-8,10-11,15-17,19,38H,3-6,9,12-14H2,1-2H3,(H2,30,31)(H,33,39)/t16-,19-/m1/s1
InChIKeyAVQBKTCVHJNRGY-VQIMIIECSA-N
XLogP2.29
TPSA153.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide (CID 121409186) is 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide is C[C@H](CO)NC(=O)c1cc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)nc(OC[C@H]2CC2(F)F)n1.
What is the InChIKey of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is AVQBKTCVHJNRGY-VQIMIIECSA-N. The full InChI is InChI=1S/C27H34F2N8O4/c1-16(12-38)33-25(39)20-8-23(35-26(34-20)41-14-19-9-27(19,28)29)37-5-3-17(4-6-37)13-40-22-7-18(10-31-24(22)30)21-11-36(2)15-32-21/h7-8,10-11,15-17,19,38H,3-6,9,12-14H2,1-2H3,(H2,30,31)(H,33,39)/t16-,19-/m1/s1.
What are the key properties of 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide?
6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 572.62 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-2-[[(1R)-2,2-difluorocyclopropyl]methoxy]-N-[(2R)-1-hydroxypropan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 121409186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).