N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide

C27H30N8O3 — CID 139346125

IUPACN-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide
SMILESC=CC(=O)N1CCN(c2nc(NCCC(=O)NC)nc3c(Oc4c(C)ccc5[nH]ncc45)cccc23)CC1
InChIInChI=1S/C27H30N8O3/c1-4-23(37)34-12-14-35(15-13-34)26-18-6-5-7-21(24(18)31-27(32-26)29-11-10-22(36)28-3)38-25-17(2)8-9-20-19(25)16-30-33-20/h4-9,16H,1,10-15H2,2-3H3,(H,28,36)(H,30,33)(H,29,31,32)
InChIKeyFFKLRLRJAUMQRF-UHFFFAOYSA-N
MW514.59 g/mol
LogP2.99
Rot. Bonds8

About N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide

N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide (PubChem CID 139346125) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide.

Molecular Properties

Compound NameN-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide
PubChem CID139346125
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC NameN-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide
SMILESC=CC(=O)N1CCN(c2nc(NCCC(=O)NC)nc3c(Oc4c(C)ccc5[nH]ncc45)cccc23)CC1
InChIInChI=1S/C27H30N8O3/c1-4-23(37)34-12-14-35(15-13-34)26-18-6-5-7-21(24(18)31-27(32-26)29-11-10-22(36)28-3)38-25-17(2)8-9-20-19(25)16-30-33-20/h4-9,16H,1,10-15H2,2-3H3,(H,28,36)(H,30,33)(H,29,31,32)
InChIKeyFFKLRLRJAUMQRF-UHFFFAOYSA-N
XLogP2.99
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide?
The IUPAC name of N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide (CID 139346125) is N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide.
What is the SMILES notation for N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide?
The canonical SMILES for N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide is C=CC(=O)N1CCN(c2nc(NCCC(=O)NC)nc3c(Oc4c(C)ccc5[nH]ncc45)cccc23)CC1.
What is the InChIKey of N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide?
The InChIKey is FFKLRLRJAUMQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-4-23(37)34-12-14-35(15-13-34)26-18-6-5-7-21(24(18)31-27(32-26)29-11-10-22(36)28-3)38-25-17(2)8-9-20-19(25)16-30-33-20/h4-9,16H,1,10-15H2,2-3H3,(H,28,36)(H,30,33)(H,29,31,32).
What are the key properties of N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide?
N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide has a molecular weight of 514.59 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[8-[(5-methyl-1H-indazol-4-yl)oxy]-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanamide is sourced from PubChem (CID 139346125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).