N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide

C26H27ClN4O3 — CID 60576345

IUPACN-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cc(Cl)ccc1OCC1CCCO1
InChIInChI=1S/C26H27ClN4O3/c1-16-20(17(2)31-26(28-16)21-7-3-4-8-22(21)30-31)10-12-25(32)29-23-14-18(27)9-11-24(23)34-15-19-6-5-13-33-19/h3-4,7-9,11,14,19H,5-6,10,12-13,15H2,1-2H3,(H,29,32)
InChIKeyLDFKNGNCMFFIFA-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.28
Rot. Bonds7

About N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide

N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide (PubChem CID 60576345) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
PubChem CID60576345
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC NameN-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cc(Cl)ccc1OCC1CCCO1
InChIInChI=1S/C26H27ClN4O3/c1-16-20(17(2)31-26(28-16)21-7-3-4-8-22(21)30-31)10-12-25(32)29-23-14-18(27)9-11-24(23)34-15-19-6-5-13-33-19/h3-4,7-9,11,14,19H,5-6,10,12-13,15H2,1-2H3,(H,29,32)
InChIKeyLDFKNGNCMFFIFA-UHFFFAOYSA-N
XLogP5.28
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637224
3-(2-aminophenyl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 120609593
ethyl 4-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]anilino]-4-oxobutanoate
CID 52505583
4-amino-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]butanamide;hydrochloride
CID 119300240
N-[5-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]quinoxaline-2-carboxamide
CID 94645848
N-(4-acetamido-3-chlorophenyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 41305553
N-(3-acetamido-4-fluorophenyl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
CID 24656121
4-(2,4-dichlorophenoxy)-N-[2-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 17170185
N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
CID 43067931
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 17480071
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(4-morpholin-4-ylphenyl)propanamide
CID 41337104
N-[(5-chloro-2-methoxyphenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-methylpropanamide
CID 41447091

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The IUPAC name of N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide (CID 60576345) is N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide.
What is the SMILES notation for N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The canonical SMILES for N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)Nc1cc(Cl)ccc1OCC1CCCO1.
What is the InChIKey of N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The InChIKey is LDFKNGNCMFFIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-16-20(17(2)31-26(28-16)21-7-3-4-8-22(21)30-31)10-12-25(32)29-23-14-18(27)9-11-24(23)34-15-19-6-5-13-33-19/h3-4,7-9,11,14,19H,5-6,10,12-13,15H2,1-2H3,(H,29,32).
What are the key properties of N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide has a molecular weight of 478.98 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide is sourced from PubChem (CID 60576345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).