1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one

C26H29N7OS — CID 11504065

IUPAC1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C26H29N7OS/c34-24(8-11-32-9-2-1-3-10-32)33-12-6-18(7-13-33)22-15-20-25(27-16-28-26(20)31-22)30-19-4-5-21-23(14-19)35-17-29-21/h4-6,14-17H,1-3,7-13H2,(H2,27,28,30,31)
InChIKeySCIVEBOFXLQKEF-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.80
Rot. Bonds6

About 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one

1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 11504065) has the molecular formula C26H29N7OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
PubChem CID11504065
Molecular FormulaC26H29N7OS
Molecular Weight487.63 g/mol
Exact Mass487.22
IUPAC Name1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESO=C(CCN1CCCCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C26H29N7OS/c34-24(8-11-32-9-2-1-3-10-32)33-12-6-18(7-13-33)22-15-20-25(27-16-28-26(20)31-22)30-19-4-5-21-23(14-19)35-17-29-21/h4-6,14-17H,1-3,7-13H2,(H2,27,28,30,31)
InChIKeySCIVEBOFXLQKEF-UHFFFAOYSA-N
XLogP4.80
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one?
The IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one (CID 11504065) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one is O=C(CCN1CCCCC1)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.
What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one?
The InChIKey is SCIVEBOFXLQKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7OS/c34-24(8-11-32-9-2-1-3-10-32)33-12-6-18(7-13-33)22-15-20-25(27-16-28-26(20)31-22)30-19-4-5-21-23(14-19)35-17-29-21/h4-6,14-17H,1-3,7-13H2,(H2,27,28,30,31).
What are the key properties of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one?
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 487.63 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 11504065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).