N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide

C27H36FN9O3 — CID 174104088

IUPACN-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide
SMILESC/N=C/C(Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)C(C)N4CCN(CCOC)CC4)cccc23)n1)=C(N)OC
InChIInChI=1S/C27H36FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)26(38)33-21-7-5-6-18-19(14-31-24(18)21)23-20(28)15-32-27(35-23)34-22(16-30-2)25(29)40-4/h5-7,14-17,31H,8-13,29H2,1-4H3,(H,33,38)(H,32,34,35)/b25-22?,30-16+
InChIKeyYBMMFRIBEJFUJI-YYZJUUPPSA-N
MW553.64 g/mol
LogP2.24
Rot. Bonds11

About N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide

N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide (PubChem CID 174104088) has the molecular formula C27H36FN9O3 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide
PubChem CID174104088
Molecular FormulaC27H36FN9O3
Molecular Weight553.64 g/mol
Exact Mass553.29
IUPAC NameN-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide
SMILESC/N=C/C(Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)C(C)N4CCN(CCOC)CC4)cccc23)n1)=C(N)OC
InChIInChI=1S/C27H36FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)26(38)33-21-7-5-6-18-19(14-31-24(18)21)23-20(28)15-32-27(35-23)34-22(16-30-2)25(29)40-4/h5-7,14-17,31H,8-13,29H2,1-4H3,(H,33,38)(H,32,34,35)/b25-22?,30-16+
InChIKeyYBMMFRIBEJFUJI-YYZJUUPPSA-N
XLogP2.24
TPSA146.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide?
The IUPAC name of N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide (CID 174104088) is N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide.
What is the SMILES notation for N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide?
The canonical SMILES for N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide is C/N=C/C(Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)C(C)N4CCN(CCOC)CC4)cccc23)n1)=C(N)OC.
What is the InChIKey of N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide?
The InChIKey is YBMMFRIBEJFUJI-YYZJUUPPSA-N. The full InChI is InChI=1S/C27H36FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)26(38)33-21-7-5-6-18-19(14-31-24(18)21)23-20(28)15-32-27(35-23)34-22(16-30-2)25(29)40-4/h5-7,14-17,31H,8-13,29H2,1-4H3,(H,33,38)(H,32,34,35)/b25-22?,30-16+.
What are the key properties of N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide?
N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide has a molecular weight of 553.64 g/mol, XLogP of 2.24, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(1-amino-1-methoxy-3-methyliminoprop-1-en-2-yl)amino]-5-fluoropyrimidin-4-yl]-1H-indol-7-yl]-2-[4-(2-methoxyethyl)piperazin-1-yl]propanamide is sourced from PubChem (CID 174104088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).