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

C24H29N5O — CID 158638880

IUPAC1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one
SMILESO=C(CNC1CCCc2ccccc21)CC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C24H29N5O/c30-19(14-26-22-9-3-7-18-6-1-2-8-20(18)22)13-17-5-4-12-29(15-17)24-21-10-11-25-23(21)27-16-28-24/h1-2,6,8,10-11,16-17,22,26H,3-5,7,9,12-15H2,(H,25,27,28)
InChIKeyIACVAKOYGDWLBL-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.80
Rot. Bonds6

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

1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one (PubChem CID 158638880) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one.

Molecular Properties

Compound Name1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one
PubChem CID158638880
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC Name1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one
SMILESO=C(CNC1CCCc2ccccc21)CC1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C24H29N5O/c30-19(14-26-22-9-3-7-18-6-1-2-8-20(18)22)13-17-5-4-12-29(15-17)24-21-10-11-25-23(21)27-16-28-24/h1-2,6,8,10-11,16-17,22,26H,3-5,7,9,12-15H2,(H,25,27,28)
InChIKeyIACVAKOYGDWLBL-UHFFFAOYSA-N
XLogP3.80
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one with MolForge

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Related Compounds

1-(2-fluoroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 160559795
1-(4-chloroanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 158841038
N-methyl-2-[[2-oxo-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propyl]amino]benzenesulfonamide
CID 159689059
1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159412102
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
1-[3-(piperidin-1-ylmethyl)anilino]-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162266423
1-(3-morpholin-4-ylanilino)-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 162027678
(1R)-1-anilino-1-cyclohexyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159172244
2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564702
4-(3-imidazo[1,2-a]pyridin-3-ylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 171446154
(1R)-1-(3-chloroanilino)-1-cyclopropyl-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 153166615
4-[3-(2-fluorophenyl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 70719126

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one?
The IUPAC name of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one (CID 158638880) is 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one.
What is the SMILES notation for 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one?
The canonical SMILES for 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one is O=C(CNC1CCCc2ccccc21)CC1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one?
The InChIKey is IACVAKOYGDWLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c30-19(14-26-22-9-3-7-18-6-1-2-8-20(18)22)13-17-5-4-12-29(15-17)24-21-10-11-25-23(21)27-16-28-24/h1-2,6,8,10-11,16-17,22,26H,3-5,7,9,12-15H2,(H,25,27,28).
What are the key properties of 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one?
1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one has a molecular weight of 403.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-one is sourced from PubChem (CID 158638880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).