N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide

C23H27N5OS — CID 32634209

IUPACN-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@H](c1ccsc1)N(C)C
InChIInChI=1S/C23H27N5OS/c1-15-18(16(2)28-23(25-15)19-7-5-6-8-20(19)26-28)9-10-22(29)24-13-21(27(3)4)17-11-12-30-14-17/h5-8,11-12,14,21H,9-10,13H2,1-4H3,(H,24,29)/t21-/m1/s1
InChIKeyPUBCMBYZBZXZTQ-OAQYLSRUSA-N
MW421.57 g/mol
LogP3.91
Rot. Bonds7

About N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide

N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide (PubChem CID 32634209) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
PubChem CID32634209
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC NameN-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
SMILESCc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@H](c1ccsc1)N(C)C
InChIInChI=1S/C23H27N5OS/c1-15-18(16(2)28-23(25-15)19-7-5-6-8-20(19)26-28)9-10-22(29)24-13-21(27(3)4)17-11-12-30-14-17/h5-8,11-12,14,21H,9-10,13H2,1-4H3,(H,24,29)/t21-/m1/s1
InChIKeyPUBCMBYZBZXZTQ-OAQYLSRUSA-N
XLogP3.91
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(2-hydroxypropyl)propanamide
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3-[3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanoylamino]propanoic acid
CID 119351132
N'-acetyl-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanehydrazide
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3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
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3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 29370690
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylpiperidin-1-yl)propyl]propanamide
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N-[cyclopropyl(phenyl)methyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide
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3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The IUPAC name of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide (CID 32634209) is N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide.
What is the SMILES notation for N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The canonical SMILES for N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide is Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)NC[C@H](c1ccsc1)N(C)C.
What is the InChIKey of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
The InChIKey is PUBCMBYZBZXZTQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-15-18(16(2)28-23(25-15)19-7-5-6-8-20(19)26-28)9-10-22(29)24-13-21(27(3)4)17-11-12-30-14-17/h5-8,11-12,14,21H,9-10,13H2,1-4H3,(H,24,29)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide?
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide has a molecular weight of 421.57 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propanamide is sourced from PubChem (CID 32634209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).