7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide

C20H27N7O2 — CID 166626493

IUPAC7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cc(Nc2ncc3ccn(CC4CC4)c3n2)cn1)NO
InChIInChI=1S/C20H27N7O2/c28-18(25-29)5-3-1-2-4-9-27-14-17(12-22-27)23-20-21-11-16-8-10-26(19(16)24-20)13-15-6-7-15/h8,10-12,14-15,29H,1-7,9,13H2,(H,25,28)(H,21,23,24)
InChIKeySUFYPYSOOJAFBU-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.24
Rot. Bonds11

About 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide

7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide (PubChem CID 166626493) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
PubChem CID166626493
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cc(Nc2ncc3ccn(CC4CC4)c3n2)cn1)NO
InChIInChI=1S/C20H27N7O2/c28-18(25-29)5-3-1-2-4-9-27-14-17(12-22-27)23-20-21-11-16-8-10-26(19(16)24-20)13-15-6-7-15/h8,10-12,14-15,29H,1-7,9,13H2,(H,25,28)(H,21,23,24)
InChIKeySUFYPYSOOJAFBU-UHFFFAOYSA-N
XLogP3.24
TPSA109.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.24
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide (CID 166626493) is 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide is O=C(CCCCCCn1cc(Nc2ncc3ccn(CC4CC4)c3n2)cn1)NO.
What is the InChIKey of 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
The InChIKey is SUFYPYSOOJAFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c28-18(25-29)5-3-1-2-4-9-27-14-17(12-22-27)23-20-21-11-16-8-10-26(19(16)24-20)13-15-6-7-15/h8,10-12,14-15,29H,1-7,9,13H2,(H,25,28)(H,21,23,24).
What are the key properties of 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide?
7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide has a molecular weight of 397.48 g/mol, XLogP of 3.24, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 166626493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).