(E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride

C20H27Cl2N5O2 — CID 87637691

IUPAC(E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride
SMILESCc1ccc(CN2CC[C@@H](Nc3ncc(/C=C/C(=O)NO)c(C)n3)C2)cc1.Cl.Cl
InChIInChI=1S/C20H25N5O2.2ClH/c1-14-3-5-16(6-4-14)12-25-10-9-18(13-25)23-20-21-11-17(15(2)22-20)7-8-19(26)24-27;;/h3-8,11,18,27H,9-10,12-13H2,1-2H3,(H,24,26)(H,21,22,23);2*1H/b8-7+;;/t18-;;/m1../s1
InChIKeyDQCYEHLSVLPDDN-LIPPBIOKSA-N
MW440.38 g/mol
LogP3.14
Rot. Bonds6

About (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride

(E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride (PubChem CID 87637691) has the molecular formula C20H27Cl2N5O2 and a molecular weight of 440.38 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride
PubChem CID87637691
Molecular FormulaC20H27Cl2N5O2
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Name(E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride
SMILESCc1ccc(CN2CC[C@@H](Nc3ncc(/C=C/C(=O)NO)c(C)n3)C2)cc1.Cl.Cl
InChIInChI=1S/C20H25N5O2.2ClH/c1-14-3-5-16(6-4-14)12-25-10-9-18(13-25)23-20-21-11-17(15(2)22-20)7-8-19(26)24-27;;/h3-8,11,18,27H,9-10,12-13H2,1-2H3,(H,24,26)(H,21,22,23);2*1H/b8-7+;;/t18-;;/m1../s1
InChIKeyDQCYEHLSVLPDDN-LIPPBIOKSA-N
XLogP3.14
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride (CID 87637691) is (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride is Cc1ccc(CN2CC[C@@H](Nc3ncc(/C=C/C(=O)NO)c(C)n3)C2)cc1.Cl.Cl.
What is the InChIKey of (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride?
The InChIKey is DQCYEHLSVLPDDN-LIPPBIOKSA-N. The full InChI is InChI=1S/C20H25N5O2.2ClH/c1-14-3-5-16(6-4-14)12-25-10-9-18(13-25)23-20-21-11-17(15(2)22-20)7-8-19(26)24-27;;/h3-8,11,18,27H,9-10,12-13H2,1-2H3,(H,24,26)(H,21,22,23);2*1H/b8-7+;;/t18-;;/m1../s1.
What are the key properties of (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride?
(E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride has a molecular weight of 440.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-methyl-2-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]amino]pyrimidin-5-yl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 87637691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).