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

C20H19ClFN7OS — CID 166070626

IUPAC2-[(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
SMILESCc1nc2ccc(-c3c[nH]c4nc(N5CC[C@@H](N)[C@H](F)C5)nc(C(N)=O)c34)c(Cl)c2s1
InChIInChI=1S/C20H19ClFN7OS/c1-8-26-13-3-2-9(15(21)17(13)31-8)10-6-25-19-14(10)16(18(24)30)27-20(28-19)29-5-4-12(23)11(22)7-29/h2-3,6,11-12H,4-5,7,23H2,1H3,(H2,24,30)(H,25,27,28)/t11-,12-/m1/s1
InChIKeyMATSYAKRQXBDLX-VXGBXAGGSA-N
MW459.94 g/mol
LogP3.17
Rot. Bonds3

About 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

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 (PubChem CID 166070626) has the molecular formula C20H19ClFN7OS and a molecular weight of 459.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID166070626
Molecular FormulaC20H19ClFN7OS
Molecular Weight459.94 g/mol
Exact Mass459.10
IUPAC Name2-[(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
SMILESCc1nc2ccc(-c3c[nH]c4nc(N5CC[C@@H](N)[C@H](F)C5)nc(C(N)=O)c34)c(Cl)c2s1
InChIInChI=1S/C20H19ClFN7OS/c1-8-26-13-3-2-9(15(21)17(13)31-8)10-6-25-19-14(10)16(18(24)30)27-20(28-19)29-5-4-12(23)11(22)7-29/h2-3,6,11-12H,4-5,7,23H2,1H3,(H2,24,30)(H,25,27,28)/t11-,12-/m1/s1
InChIKeyMATSYAKRQXBDLX-VXGBXAGGSA-N
XLogP3.17
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.94
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

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 18
CID 156245381
US11466016, Example 13
CID 156245396
US11466016, Example 59
CID 156245441
US11466016, Example 15
CID 156245463
US11466016, Example 43
CID 156245507
US12037345, Example 187
CID 146307636
N,2-dimethyl-N-[(3R)-4-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)pentyl]-1,3-benzothiazole-6-carboxamide
CID 172472221
5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 25152615
N-[3-chloro-4-(trifluoromethyl)phenyl]-2-[1-[(7-methylpyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 57537875
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccc(-c3c[nH]c4nc(N5CC[C@@H](N)[C@H](F)C5)nc(C(N)=O)c34)c(Cl)c2s1.
What is the InChIKey of 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?
The InChIKey is MATSYAKRQXBDLX-VXGBXAGGSA-N. The full InChI is InChI=1S/C20H19ClFN7OS/c1-8-26-13-3-2-9(15(21)17(13)31-8)10-6-25-19-14(10)16(18(24)30)27-20(28-19)29-5-4-12(23)11(22)7-29/h2-3,6,11-12H,4-5,7,23H2,1H3,(H2,24,30)(H,25,27,28)/t11-,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 459.94 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166070626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).