1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C22H31N7O — CID 160507503

IUPAC1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESCc1cc(NCC(=O)CC2CCCN(c3ncnc4[nH]ccc34)C2)n(C(C)(C)C)n1
InChIInChI=1S/C22H31N7O/c1-15-10-19(29(27-15)22(2,3)4)24-12-17(30)11-16-6-5-9-28(13-16)21-18-7-8-23-20(18)25-14-26-21/h7-8,10,14,16,24H,5-6,9,11-13H2,1-4H3,(H,23,25,26)
InChIKeyQSPJGQJDPGDYHX-UHFFFAOYSA-N
MW409.54 g/mol
LogP3.51
Rot. Bonds6

About 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 160507503) has the molecular formula C22H31N7O and a molecular weight of 409.54 g/mol. Its IUPAC name is 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
PubChem CID160507503
Molecular FormulaC22H31N7O
Molecular Weight409.54 g/mol
Exact Mass409.26
IUPAC Name1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESCc1cc(NCC(=O)CC2CCCN(c3ncnc4[nH]ccc34)C2)n(C(C)(C)C)n1
InChIInChI=1S/C22H31N7O/c1-15-10-19(29(27-15)22(2,3)4)24-12-17(30)11-16-6-5-9-28(13-16)21-18-7-8-23-20(18)25-14-26-21/h7-8,10,14,16,24H,5-6,9,11-13H2,1-4H3,(H,23,25,26)
InChIKeyQSPJGQJDPGDYHX-UHFFFAOYSA-N
XLogP3.51
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one with MolForge

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Related Compounds

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1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
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CID 158316127
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CID 157444096
1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158841038
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CID 160559795
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The IUPAC name of 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 160507503) is 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The canonical SMILES for 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is Cc1cc(NCC(=O)CC2CCCN(c3ncnc4[nH]ccc34)C2)n(C(C)(C)C)n1.
What is the InChIKey of 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The InChIKey is QSPJGQJDPGDYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O/c1-15-10-19(29(27-15)22(2,3)4)24-12-17(30)11-16-6-5-9-28(13-16)21-18-7-8-23-20(18)25-14-26-21/h7-8,10,14,16,24H,5-6,9,11-13H2,1-4H3,(H,23,25,26).
What are the key properties of 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 409.54 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-tert-butyl-5-methylpyrazol-3-yl)amino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 160507503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).