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

C27H33N7OS — CID 58710071

IUPAC1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-[di(propan-2-yl)amino]propan-1-one
SMILESCC(C)N(CCC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C(C)C
InChIInChI=1S/C27H33N7OS/c1-17(2)34(18(3)4)12-9-25(35)33-10-7-19(8-11-33)23-14-21-26(28-15-29-27(21)32-23)31-20-5-6-22-24(13-20)36-16-30-22/h5-7,13-18H,8-12H2,1-4H3,(H2,28,29,31,32)
InChIKeyPXDWKGMHTRCTTM-UHFFFAOYSA-N
MW503.68 g/mol
LogP5.44
Rot. Bonds8

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-[di(propan-2-yl)amino]propan-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-[di(propan-2-yl)amino]propan-1-one (PubChem CID 58710071) has the molecular formula C27H33N7OS and a molecular weight of 503.68 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-[di(propan-2-yl)amino]propan-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-[di(propan-2-yl)amino]propan-1-one
PubChem CID58710071
Molecular FormulaC27H33N7OS
Molecular Weight503.68 g/mol
Exact Mass503.25
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-[di(propan-2-yl)amino]propan-1-one
SMILESCC(C)N(CCC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C(C)C
InChIInChI=1S/C27H33N7OS/c1-17(2)34(18(3)4)12-9-25(35)33-10-7-19(8-11-33)23-14-21-26(28-15-29-27(21)32-23)31-20-5-6-22-24(13-20)36-16-30-22/h5-7,13-18H,8-12H2,1-4H3,(H2,28,29,31,32)
InChIKeyPXDWKGMHTRCTTM-UHFFFAOYSA-N
XLogP5.44
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.44
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-[di(propan-2-yl)amino]propan-1-one with MolForge

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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-[di(propan-2-yl)amino]propan-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-[di(propan-2-yl)amino]propan-1-one (CID 58710071) 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-[di(propan-2-yl)amino]propan-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-[di(propan-2-yl)amino]propan-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-[di(propan-2-yl)amino]propan-1-one is CC(C)N(CCC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1)C(C)C.
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-[di(propan-2-yl)amino]propan-1-one?
The InChIKey is PXDWKGMHTRCTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7OS/c1-17(2)34(18(3)4)12-9-25(35)33-10-7-19(8-11-33)23-14-21-26(28-15-29-27(21)32-23)31-20-5-6-22-24(13-20)36-16-30-22/h5-7,13-18H,8-12H2,1-4H3,(H2,28,29,31,32).
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-[di(propan-2-yl)amino]propan-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-[di(propan-2-yl)amino]propan-1-one has a molecular weight of 503.68 g/mol, XLogP of 5.44, 8 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-[di(propan-2-yl)amino]propan-1-one is sourced from PubChem (CID 58710071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).