1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

C24H30N6O2 — CID 162027678

IUPAC1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESO=C(CNc1cccc(N2CCOCC2)c1)CC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C24H30N6O2/c31-21(15-26-19-4-1-5-20(14-19)29-9-11-32-12-10-29)13-18-3-2-8-30(16-18)24-22-6-7-25-23(22)27-17-28-24/h1,4-7,14,17-18,26H,2-3,8-13,15-16H2,(H,25,27,28)
InChIKeyYVPHUKKDQQNFFF-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.08
Rot. Bonds7

About 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one

1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (PubChem CID 162027678) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
PubChem CID162027678
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
SMILESO=C(CNc1cccc(N2CCOCC2)c1)CC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C24H30N6O2/c31-21(15-26-19-4-1-5-20(14-19)29-9-11-32-12-10-29)13-18-3-2-8-30(16-18)24-22-6-7-25-23(22)27-17-28-24/h1,4-7,14,17-18,26H,2-3,8-13,15-16H2,(H,25,27,28)
InChIKeyYVPHUKKDQQNFFF-UHFFFAOYSA-N
XLogP3.08
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
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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
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1-(4-chloro-3-methylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158316127
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1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160559795
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N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(3-sulfamoylanilino)acetamide
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N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
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1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The IUPAC name of 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one (CID 162027678) is 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one.
What is the SMILES notation for 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The canonical SMILES for 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is O=C(CNc1cccc(N2CCOCC2)c1)CC1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
The InChIKey is YVPHUKKDQQNFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c31-21(15-26-19-4-1-5-20(14-19)29-9-11-32-12-10-29)13-18-3-2-8-30(16-18)24-22-6-7-25-23(22)27-17-28-24/h1,4-7,14,17-18,26H,2-3,8-13,15-16H2,(H,25,27,28).
What are the key properties of 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one?
1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one has a molecular weight of 434.54 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one is sourced from PubChem (CID 162027678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).