2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C26H23ClFN7OS — CID 166070685

IUPAC2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1nc2ccc(-c3c[nH]c4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C(N)=O)c34)c(Cl)c2s1
InChIInChI=1S/C26H23ClFN7OS/c1-13-32-18-7-6-14(20(27)22(18)37-13)15-12-31-24-19(15)21(23(29)36)33-25(34-24)35-10-8-26(30,9-11-35)16-4-2-3-5-17(16)28/h2-7,12H,8-11,30H2,1H3,(H2,29,36)(H,31,33,34)
InChIKeyMUPVALVMTNUQEE-UHFFFAOYSA-N
MW536.04 g/mol
LogP4.89
Rot. Bonds4

About 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 166070685) has the molecular formula C26H23ClFN7OS and a molecular weight of 536.04 g/mol. Its IUPAC name is 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID166070685
Molecular FormulaC26H23ClFN7OS
Molecular Weight536.04 g/mol
Exact Mass535.14
IUPAC Name2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCc1nc2ccc(-c3c[nH]c4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C(N)=O)c34)c(Cl)c2s1
InChIInChI=1S/C26H23ClFN7OS/c1-13-32-18-7-6-14(20(27)22(18)37-13)15-12-31-24-19(15)21(23(29)36)33-25(34-24)35-10-8-26(30,9-11-35)16-4-2-3-5-17(16)28/h2-7,12H,8-11,30H2,1H3,(H2,29,36)(H,31,33,34)
InChIKeyMUPVALVMTNUQEE-UHFFFAOYSA-N
XLogP4.89
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide with MolForge

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Related Compounds

[3-[[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]methyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 70977678
US11466016, Example 59
CID 156245441
US12037345, Example 187
CID 146307636
4-(3-chloro-4-fluoroanilino)-N-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434004
4-(3-chloro-4-fluoroanilino)-N-[1-[(5-fluoro-1H-indol-3-yl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 57434059
N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 57537984
6-[[2-(2-chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]-N-methylpyrimidine-4-carboxamide
CID 66801820
6-[[[2-(2-Chloro-6-fluorophenyl)-[1,3]thiazolo[5,4-c]pyridin-4-yl]amino]methyl]pyrimidine-4-carboxamide
CID 123371227
tert-butyl N-[1-[5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-4-cyano-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-4-(2-fluorophenyl)piperidin-4-yl]carbamate
CID 166070601
2-[4-amino-4-(2,4-difluorophenyl)piperidin-1-yl]-5-(2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166070602
2-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166070620
2-[(3R,4R)-4-amino-3-fluoropiperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 166070626

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 166070685) is 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is Cc1nc2ccc(-c3c[nH]c4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C(N)=O)c34)c(Cl)c2s1.
What is the InChIKey of 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is MUPVALVMTNUQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN7OS/c1-13-32-18-7-6-14(20(27)22(18)37-13)15-12-31-24-19(15)21(23(29)36)33-25(34-24)35-10-8-26(30,9-11-35)16-4-2-3-5-17(16)28/h2-7,12H,8-11,30H2,1H3,(H2,29,36)(H,31,33,34).
What are the key properties of 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 536.04 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-5-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166070685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).