4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide

About 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide

4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide (PubChem CID 172623706) has the molecular formula C32H38N10O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide.

Molecular Properties

Compound Name	4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide
PubChem CID	172623706
Molecular Formula	C32H38N10O2
Molecular Weight	594.72 g/mol
Exact Mass	594.32
IUPAC Name	4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide
SMILES	CN(C)CC#CC(=O)N(C)[C@@H]1CCCN(c2ncc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)cn2)C1
InChI	InChI=1S/C32H38N10O2/c1-39(2)12-5-7-29(43)40(3)26-6-4-13-42(21-26)32-33-19-25(20-34-32)37-24-10-8-23(9-11-24)28-18-27-30(38-28)35-22-36-31(27)41-14-16-44-17-15-41/h8-11,18-20,22,26,37H,4,6,12-17,21H2,1-3H3,(H,35,36,38)/t26-/m1/s1
InChIKey	HPSYEETWPSUZQV-AREMUKBSSA-N
XLogP	2.99
TPSA	118.64 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide?

The IUPAC name of 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide (CID 172623706) is 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide.

What is the SMILES notation for 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide?

The canonical SMILES for 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide is CN(C)CC#CC(=O)N(C)[C@@H]1CCCN(c2ncc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5[nH]4)cc3)cn2)C1.

What is the InChIKey of 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide?

The InChIKey is HPSYEETWPSUZQV-AREMUKBSSA-N. The full InChI is InChI=1S/C32H38N10O2/c1-39(2)12-5-7-29(43)40(3)26-6-4-13-42(21-26)32-33-19-25(20-34-32)37-24-10-8-23(9-11-24)28-18-27-30(38-28)35-22-36-31(27)41-14-16-44-17-15-41/h8-11,18-20,22,26,37H,4,6,12-17,21H2,1-3H3,(H,35,36,38)/t26-/m1/s1.

What are the key properties of 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide?

4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide has a molecular weight of 594.72 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-methyl-N-[(3R)-1-[5-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]pyrimidin-2-yl]piperidin-3-yl]but-2-ynamide is sourced from PubChem (CID 172623706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).