N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

C20H35N7O3 — CID 87264253

IUPACN-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1nc(C)cc(N2CCN(CC)CC2)n1
InChIInChI=1S/C20H35N7O3/c1-4-6-7-8-17(14-27(30)15-28)19(29)23-24-20-21-16(3)13-18(22-20)26-11-9-25(5-2)10-12-26/h13,15,17,30H,4-12,14H2,1-3H3,(H,23,29)(H,21,22,24)/t17-/m0/s1
InChIKeyTWNDVBDJQWWKIW-KRWDZBQOSA-N
MW421.55 g/mol
LogP1.41
Rot. Bonds12

About N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide

N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (PubChem CID 87264253) has the molecular formula C20H35N7O3 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
PubChem CID87264253
Molecular FormulaC20H35N7O3
Molecular Weight421.55 g/mol
Exact Mass421.28
IUPAC NameN-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
SMILESCCCCC[C@@H](CN(O)C=O)C(=O)NNc1nc(C)cc(N2CCN(CC)CC2)n1
InChIInChI=1S/C20H35N7O3/c1-4-6-7-8-17(14-27(30)15-28)19(29)23-24-20-21-16(3)13-18(22-20)26-11-9-25(5-2)10-12-26/h13,15,17,30H,4-12,14H2,1-3H3,(H,23,29)(H,21,22,24)/t17-/m0/s1
InChIKeyTWNDVBDJQWWKIW-KRWDZBQOSA-N
XLogP1.41
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[4-(4-ethylpiperazin-1-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87263892
N-hydroxy-N-[2-[[(4-methyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]formamide
CID 87263886
N-[(2R)-2-[[(4,5-dimethyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264176
N-hydroxy-N-[(2R)-2-[[(4-methyl-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]carbamoyl]heptyl]formamide
CID 87264672
N-[(2R)-2-[[[4-(aminomethyl)-5,6-dimethylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264719
N-[(2S)-2-[[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87263949
N-[(2R)-2-[[(5-fluoro-4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87263887
N-[2-[[[5-(dimethylamino)-4-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264722
N-hydroxy-N-[2-[[(6-morpholin-4-ylpyrimidin-4-yl)amino]carbamoyl]heptyl]formamide
CID 87263957
N-[(2R)-2-[[[4-[[ethyl(methyl)amino]methyl]-1,3,5-triazin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 91460080
N-hydroxy-N-[2-[[[5-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]amino]carbamoyl]heptyl]formamide
CID 87263925
N-[(2R)-2-[[[4-(furan-3-yl)pyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide
CID 87264425

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The IUPAC name of N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide (CID 87264253) is N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is CCCCC[C@@H](CN(O)C=O)C(=O)NNc1nc(C)cc(N2CCN(CC)CC2)n1.
What is the InChIKey of N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
The InChIKey is TWNDVBDJQWWKIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H35N7O3/c1-4-6-7-8-17(14-27(30)15-28)19(29)23-24-20-21-16(3)13-18(22-20)26-11-9-25(5-2)10-12-26/h13,15,17,30H,4-12,14H2,1-3H3,(H,23,29)(H,21,22,24)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide?
N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide has a molecular weight of 421.55 g/mol, XLogP of 1.41, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[[4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl]amino]carbamoyl]heptyl]-N-hydroxyformamide is sourced from PubChem (CID 87264253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).