4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide

C33H34F2N8O2 — CID 153212820

IUPAC4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(Cc6ccc(C(=O)NO)cc6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H34F2N8O2/c1-19(2)43-20(3)38-31-26(34)14-25(15-28(31)43)30-27(35)17-37-33(40-30)39-29-9-8-24(16-36-29)22-10-12-42(13-11-22)18-21-4-6-23(7-5-21)32(44)41-45/h4-9,14-17,19,22,45H,10-13,18H2,1-3H3,(H,41,44)(H,36,37,39,40)
InChIKeyWMDBYWHRVBOAPC-UHFFFAOYSA-N
MW612.69 g/mol
LogP6.30
Rot. Bonds8

About 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide

4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide (PubChem CID 153212820) has the molecular formula C33H34F2N8O2 and a molecular weight of 612.69 g/mol. Its IUPAC name is 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide
PubChem CID153212820
Molecular FormulaC33H34F2N8O2
Molecular Weight612.69 g/mol
Exact Mass612.28
IUPAC Name4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(Cc6ccc(C(=O)NO)cc6)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H34F2N8O2/c1-19(2)43-20(3)38-31-26(34)14-25(15-28(31)43)30-27(35)17-37-33(40-30)39-29-9-8-24(16-36-29)22-10-12-42(13-11-22)18-21-4-6-23(7-5-21)32(44)41-45/h4-9,14-17,19,22,45H,10-13,18H2,1-3H3,(H,41,44)(H,36,37,39,40)
InChIKeyWMDBYWHRVBOAPC-UHFFFAOYSA-N
XLogP6.30
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide with MolForge

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Related Compounds

Abemaciclib
CID 46220502
4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71226367
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
CID 11678175
{4-[9-Phenyl-2-(quinolin-3-ylamino)-9H-purin-6-ylamino]-phenyl}-piperidin-1-yl-methanone
CID 24762176
N-(4-{5-[3-(Acetylamino)phenyl]-2-(2-Aminopyridin-3-Yl)-3h-Imidazo[4,5-B]pyridin-3-Yl}benzyl)-3-Fluorobenzamide
CID 56965952
US9718828, Example, 398
CID 71225940
US9718828, Example, 397
CID 71226110
US9718828, Example, 486
CID 71226521
US9718828, Example, 395
CID 71226620
US9718828, Example, 480
CID 71226635
2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-(piperidin-2-ylmethyl)benzamide
CID 71667102
2-fluoro-4-[8-fluoro-3-(quinolin-6-ylmethyl)imidazo[1,2-a]pyridin-6-yl]-N-piperidin-3-ylbenzamide
CID 71667249

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide (CID 153212820) is 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C5CCN(Cc6ccc(C(=O)NO)cc6)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide?
The InChIKey is WMDBYWHRVBOAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N8O2/c1-19(2)43-20(3)38-31-26(34)14-25(15-28(31)43)30-27(35)17-37-33(40-30)39-29-9-8-24(16-36-29)22-10-12-42(13-11-22)18-21-4-6-23(7-5-21)32(44)41-45/h4-9,14-17,19,22,45H,10-13,18H2,1-3H3,(H,41,44)(H,36,37,39,40).
What are the key properties of 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide?
4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide has a molecular weight of 612.69 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 153212820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).