6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide

C33H45N7O3 — CID 143645448

IUPAC6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide
SMILESC=C/C=C(\C=C)[C@@H](C)Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCOCCCCCC(=O)NO)CC4)cc3)cc12
InChIInChI=1S/C33H45N7O3/c1-4-9-27(5-2)25(3)36-32-29-22-30(37-33(29)35-24-34-32)28-13-11-26(12-14-28)23-40-17-15-39(16-18-40)19-21-43-20-8-6-7-10-31(41)38-42/h4-5,9,11-14,22,24-25,42H,1-2,6-8,10,15-21,23H2,3H3,(H,38,41)(H2,34,35,36,37)/b27-9+/t25-/m1/s1
InChIKeyGIFBXPMNRKWBCP-SNVMMRONSA-N
MW587.77 g/mol
LogP4.92
Rot. Bonds17

About 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide

6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide (PubChem CID 143645448) has the molecular formula C33H45N7O3 and a molecular weight of 587.77 g/mol. Its IUPAC name is 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide
PubChem CID143645448
Molecular FormulaC33H45N7O3
Molecular Weight587.77 g/mol
Exact Mass587.36
IUPAC Name6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide
SMILESC=C/C=C(\C=C)[C@@H](C)Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCOCCCCCC(=O)NO)CC4)cc3)cc12
InChIInChI=1S/C33H45N7O3/c1-4-9-27(5-2)25(3)36-32-29-22-30(37-33(29)35-24-34-32)28-13-11-26(12-14-28)23-40-17-15-39(16-18-40)19-21-43-20-8-6-7-10-31(41)38-42/h4-5,9,11-14,22,24-25,42H,1-2,6-8,10,15-21,23H2,3H3,(H,38,41)(H2,34,35,36,37)/b27-9+/t25-/m1/s1
InChIKeyGIFBXPMNRKWBCP-SNVMMRONSA-N
XLogP4.92
TPSA118.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.77
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide?
The IUPAC name of 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide (CID 143645448) is 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide?
The canonical SMILES for 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide is C=C/C=C(\C=C)[C@@H](C)Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCOCCCCCC(=O)NO)CC4)cc3)cc12.
What is the InChIKey of 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide?
The InChIKey is GIFBXPMNRKWBCP-SNVMMRONSA-N. The full InChI is InChI=1S/C33H45N7O3/c1-4-9-27(5-2)25(3)36-32-29-22-30(37-33(29)35-24-34-32)28-13-11-26(12-14-28)23-40-17-15-39(16-18-40)19-21-43-20-8-6-7-10-31(41)38-42/h4-5,9,11-14,22,24-25,42H,1-2,6-8,10,15-21,23H2,3H3,(H,38,41)(H2,34,35,36,37)/b27-9+/t25-/m1/s1.
What are the key properties of 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide?
6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide has a molecular weight of 587.77 g/mol, XLogP of 4.92, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[[4-[4-[[(2R,3E)-3-ethenylhexa-3,5-dien-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]-N-hydroxyhexanamide is sourced from PubChem (CID 143645448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).