N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide

C22H29N9O — CID 168771107

IUPACN-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide
SMILES[C-]#[N+]c1c(NCCc2ccn(C3(CCNC(C)=O)CC3)n2)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C22H29N9O/c1-5-17-14(2)28-31-19(23)18(24-4)20(27-21(17)31)26-11-6-16-7-13-30(29-16)22(8-9-22)10-12-25-15(3)32/h7,13H,5-6,8-12,23H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyXLRSLAHZZXAZRO-UHFFFAOYSA-N
MW435.54 g/mol
LogP2.60
Rot. Bonds9

About N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide

N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide (PubChem CID 168771107) has the molecular formula C22H29N9O and a molecular weight of 435.54 g/mol. Its IUPAC name is N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide
PubChem CID168771107
Molecular FormulaC22H29N9O
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC NameN-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide
SMILES[C-]#[N+]c1c(NCCc2ccn(C3(CCNC(C)=O)CC3)n2)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C22H29N9O/c1-5-17-14(2)28-31-19(23)18(24-4)20(27-21(17)31)26-11-6-16-7-13-30(29-16)22(8-9-22)10-12-25-15(3)32/h7,13H,5-6,8-12,23H2,1-3H3,(H,25,32)(H,26,27)
InChIKeyXLRSLAHZZXAZRO-UHFFFAOYSA-N
XLogP2.60
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide?
The IUPAC name of N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide (CID 168771107) is N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide?
The canonical SMILES for N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide is [C-]#[N+]c1c(NCCc2ccn(C3(CCNC(C)=O)CC3)n2)nc2c(CC)c(C)nn2c1N.
What is the InChIKey of N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide?
The InChIKey is XLRSLAHZZXAZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O/c1-5-17-14(2)28-31-19(23)18(24-4)20(27-21(17)31)26-11-6-16-7-13-30(29-16)22(8-9-22)10-12-25-15(3)32/h7,13H,5-6,8-12,23H2,1-3H3,(H,25,32)(H,26,27).
What are the key properties of N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide?
N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide has a molecular weight of 435.54 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]cyclopropyl]ethyl]acetamide is sourced from PubChem (CID 168771107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).