N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide

C23H27N7O3S2 — CID 50943688

IUPACN-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide
SMILESC#Cc1cnc(-c2ccc(S(=O)(=O)NCCNC(=O)C(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C23H27N7O3S2/c1-5-14-13-25-21(28-20(14)27-18-12-16(29-30-18)15-6-7-15)17-8-9-19(34-17)35(32,33)26-11-10-24-22(31)23(2,3)4/h1,8-9,12-13,15,26H,6-7,10-11H2,2-4H3,(H,24,31)(H2,25,27,28,29,30)
InChIKeyPJGHFDCOJWWMMZ-UHFFFAOYSA-N
MW513.65 g/mol
LogP2.97
Rot. Bonds9

About N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide

N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide (PubChem CID 50943688) has the molecular formula C23H27N7O3S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide
PubChem CID50943688
Molecular FormulaC23H27N7O3S2
Molecular Weight513.65 g/mol
Exact Mass513.16
IUPAC NameN-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide
SMILESC#Cc1cnc(-c2ccc(S(=O)(=O)NCCNC(=O)C(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C23H27N7O3S2/c1-5-14-13-25-21(28-20(14)27-18-12-16(29-30-18)15-6-7-15)17-8-9-19(34-17)35(32,33)26-11-10-24-22(31)23(2,3)4/h1,8-9,12-13,15,26H,6-7,10-11H2,2-4H3,(H,24,31)(H2,25,27,28,29,30)
InChIKeyPJGHFDCOJWWMMZ-UHFFFAOYSA-N
XLogP2.97
TPSA141.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide (CID 50943688) is N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide is C#Cc1cnc(-c2ccc(S(=O)(=O)NCCNC(=O)C(C)(C)C)s2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is PJGHFDCOJWWMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O3S2/c1-5-14-13-25-21(28-20(14)27-18-12-16(29-30-18)15-6-7-15)17-8-9-19(34-17)35(32,33)26-11-10-24-22(31)23(2,3)4/h1,8-9,12-13,15,26H,6-7,10-11H2,2-4H3,(H,24,31)(H2,25,27,28,29,30).
What are the key properties of N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 513.65 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]thiophen-2-yl]sulfonylamino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 50943688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).